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NCID-ZINC05496537
MMsINC code: MMs02467909
Type:
Neutral
Formula:
C
1
9
H
2
5
N
3
O
4
SMILES:
O1C2C(NCC2)C(=O)N2C(CCC2)C(=O)NCCc2cc1ccc2OC
InChI:
InChI=1/C19H25N3O4/c1-25-15-5-4-13-11-12(15)6-8-21-18(23)14-3-2-10-22(14)19(24)17-16(26-13)7-9-20-17/h4-5,11,14,16-17,20H,2-3,6-10H2,1H3,(H,21,23)/t14-,16-,17-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=134.381 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 359.426 g/mol
logS: -2.57859
SlogP: 0.46777
Reactive groups: 0
Topological Properties
Globularity: 0.0634237
Sterimol/B1: 3.31988
Sterimol/B2: 3.35396
Sterimol/B3: 4.70697
Sterimol/B4: 6.91166
Sterimol/L: 15.4268
Surface and Volume Properties
Accessible surface: 567.752
Positive charged surface: 442.995
Negative charged surface: 124.757
Volume: 337.375
Hydrophobic surface: 485.531
Hydrophilic surface: 82.221
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.