MMsINC Database Search


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MMsINC code: MMs01928925

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)CCC)CC)cc(cc2)C

InChI:

InChI=1/C17H22N2O2/c1-4-6-16(20)19(5-2)11-14-10-13-9-12(3)7-8-15(13)18-17(14)21/h7-10H,4-6,11H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2714 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.81684	SlogP: 2.97912	Reactive groups: 0

Topological Properties
Globularity: 0.0906216	Sterimol/B1: 2.45002	Sterimol/B2: 3.01625	Sterimol/B3: 5.54445
Sterimol/B4: 6.81298	Sterimol/L: 15.95

Surface and Volume Properties
Accessible surface: 549.751	Positive charged surface: 377.477	Negative charged surface: 172.275	Volume: 294.375
Hydrophobic surface: 427.369	Hydrophilic surface: 122.382

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.