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COMGENEX-ZINC05091548
MMsINC code: MMs01173726
Type:
Neutral
Formula:
C
2
8
H
3
9
N
3
O
SMILES:
O=C(Nc1ccc(cc1)C)N(CC1CCNCC1)C/C(=C\c1ccccc1)/CCCCC
InChI:
InChI=1/C28H39N3O/c1-3-4-6-11-26(20-24-9-7-5-8-10-24)22-31(21-25-16-18-29-19-17-25)28(32)30-27-14-12-23(2)13-15-27/h5,7-10,12-15,20,25,29H,3-4,6,11,16-19,21-22H2,1-2H3,(H,30,32)/b26-20+
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=99.8309 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 433.64 g/mol
logS: -6.54332
SlogP: 6.49242
Reactive groups: 0
Topological Properties
Globularity: 0.0692617
Sterimol/B1: 3.34094
Sterimol/B2: 4.35749
Sterimol/B3: 6.27385
Sterimol/B4: 8.93432
Sterimol/L: 19.0178
Surface and Volume Properties
Accessible surface: 792.504
Positive charged surface: 556.083
Negative charged surface: 236.421
Volume: 468
Hydrophobic surface: 721.701
Hydrophilic surface: 70.803
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
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: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs01173727
COMGENEX-ZINC05091548