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IFLAB-ZINC05258135
MMsINC code: MMs02087238
Type:
Neutral
Formula:
C
1
5
H
2
3
N
3
O
3
SMILES:
OC(=O)C(NCCCN)CC(=O)Nc1cc(C)c(cc1)C
InChI:
InChI=1/C15H23N3O3/c1-10-4-5-12(8-11(10)2)18-14(19)9-13(15(20)21)17-7-3-6-16/h4-5,8,13,17H,3,6-7,9,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=60.1923 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 293.367 g/mol
logS: -2.07264
SlogP: 1.02364
Reactive groups: 0
Topological Properties
Globularity: 0.0286454
Sterimol/B1: 2.72213
Sterimol/B2: 2.9961
Sterimol/B3: 3.31471
Sterimol/B4: 8.30898
Sterimol/L: 15.3167
Surface and Volume Properties
Accessible surface: 579.472
Positive charged surface: 405.404
Negative charged surface: 174.068
Volume: 291.125
Hydrophobic surface: 379.38
Hydrophilic surface: 200.092
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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
MMs02087239
IFLAB-ZINC05258135