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MMsINC code: MMs01067055

Type: Neutral
Formula: C₂₀H₂₉N₃O₂S

SMILES:

S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C20H29N3O2S/c1-5-18(24)23-17(13-26-20(23)6-8-22(4)9-7-20)19(25)21-16-11-14(2)10-15(3)12-16/h10-12,17H,5-9,13H2,1-4H3,(H,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=307.036 kcal/mol

Physical Properties
Molecular Weight: 375.537 g/mol	logS: -4.45747	SlogP: 3.01784	Reactive groups: 0

Topological Properties
Globularity: 0.144213	Sterimol/B1: 2.13744	Sterimol/B2: 3.3027	Sterimol/B3: 5.9509
Sterimol/B4: 7.86802	Sterimol/L: 16.0501

Surface and Volume Properties
Accessible surface: 620.332	Positive charged surface: 456.209	Negative charged surface: 164.123	Volume: 367.375
Hydrophobic surface: 540.127	Hydrophilic surface: 80.205

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

MMs01067056
CHEMDIV-ZINC06943546