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CHEMDIV-ZINC06794758
MMsINC code: MMs01024890
Type:
Neutral
Formula:
C
2
6
H
3
0
N
2
O
3
SMILES:
O(C)c1cc2n(Cc3ccccc3)c(C(O)=O)c(c2cc1)CNCCC=1CCCCC=1
InChI:
InChI=1/C26H30N2O3/c1-31-21-12-13-22-23(17-27-15-14-19-8-4-2-5-9-19)25(26(29)30)28(24(22)16-21)18-20-10-6-3-7-11-20/h3,6-8,10-13,16,27H,2,4-5,9,14-15,17-18H2,1H3,(H,29,30)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=76.5848 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 418.537 g/mol
logS: -5.21724
SlogP: 5.9093
Reactive groups: 0
Topological Properties
Globularity: 0.0394806
Sterimol/B1: 2.16783
Sterimol/B2: 3.66126
Sterimol/B3: 3.68071
Sterimol/B4: 11.4511
Sterimol/L: 19.5282
Surface and Volume Properties
Accessible surface: 737.177
Positive charged surface: 511.59
Negative charged surface: 220.458
Volume: 424
Hydrophobic surface: 616.66
Hydrophilic surface: 120.517
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.