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MMsINC code: MMs01067099

Type: Neutral
Formula: C₂₁H₃₁N₃O₂S

SMILES:

S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C21H31N3O2S/c1-4-16-6-8-17(9-7-16)14-22-20(26)18-15-27-21(24(18)19(25)5-2)10-12-23(3)13-11-21/h6-9,18H,4-5,10-15H2,1-3H3,(H,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=281.018 kcal/mol

Physical Properties
Molecular Weight: 389.564 g/mol	logS: -4.44281	SlogP: 2.90747	Reactive groups: 0

Topological Properties
Globularity: 0.0523915	Sterimol/B1: 3.73792	Sterimol/B2: 3.903	Sterimol/B3: 4.5154
Sterimol/B4: 5.92952	Sterimol/L: 19.7719

Surface and Volume Properties
Accessible surface: 654.288	Positive charged surface: 481.419	Negative charged surface: 172.87	Volume: 382.125
Hydrophobic surface: 544.035	Hydrophilic surface: 110.253

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

MMs01067100
CHEMDIV-ZINC06943631