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MMsINC code: MMs00971139

Type: Neutral
Formula: C₂₀H₂₉N₃O₂S

SMILES:

S(CC(=O)NCCN(CCCC)C)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C20H29N3O2S/c1-4-6-12-22(3)13-11-21-19(24)15-26-18-14-20(25)23(5-2)17-10-8-7-9-16(17)18/h7-10,14H,4-6,11-13,15H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8451 kcal/mol

Physical Properties
Molecular Weight: 375.537 g/mol	logS: -4.6085	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0164376	Sterimol/B1: 2.33945	Sterimol/B2: 4.36127	Sterimol/B3: 4.37282
Sterimol/B4: 5.81691	Sterimol/L: 22.4187

Surface and Volume Properties
Accessible surface: 701.182	Positive charged surface: 493.588	Negative charged surface: 207.594	Volume: 379.5
Hydrophobic surface: 542.288	Hydrophilic surface: 158.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00971140
CHEMDIV-ZINC04936708