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MMsINC code: MMs00963657

Type: Neutral
Formula: C₂₃H₃₁N₃OS

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCCN(CC)CC)Cc1ccc(cc1)C

InChI:

InChI=1/C23H31N3OS/c1-4-25(5-2)13-12-24-23(27)20-10-11-22-21(16-20)26(14-15-28-22)17-19-8-6-18(3)7-9-19/h6-11,16H,4-5,12-15,17H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.624 kcal/mol

Physical Properties
Molecular Weight: 397.587 g/mol	logS: -5.42279	SlogP: 4.44532	Reactive groups: 0

Topological Properties
Globularity: 0.0323432	Sterimol/B1: 2.24986	Sterimol/B2: 5.18158	Sterimol/B3: 5.58122
Sterimol/B4: 5.64831	Sterimol/L: 20.6888

Surface and Volume Properties
Accessible surface: 730.245	Positive charged surface: 488.441	Negative charged surface: 241.804	Volume: 407
Hydrophobic surface: 592.806	Hydrophilic surface: 137.439

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

MMs00963658
CHEMDIV-ZINC04908232