MMsINC Database Search


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MMsINC code: MMs01211437

Type: Neutral
Formula: C₂₀H₂₈N₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N(C)C)CC

InChI:

InChI=1/C20H28N4OS/c1-6-17-11-18(24(4)5)23-20(22-17)26-13-15-7-9-16(10-8-15)19(25)21-12-14(2)3/h7-11,14H,6,12-13H2,1-5H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1095 kcal/mol

Physical Properties
Molecular Weight: 372.537 g/mol	logS: -5.30949	SlogP: 4.04947	Reactive groups: 0

Topological Properties
Globularity: 0.0418241	Sterimol/B1: 2.30285	Sterimol/B2: 4.08451	Sterimol/B3: 4.57283
Sterimol/B4: 8.92956	Sterimol/L: 20.2426

Surface and Volume Properties
Accessible surface: 709.571	Positive charged surface: 498.525	Negative charged surface: 211.046	Volume: 380.875
Hydrophobic surface: 541.206	Hydrophilic surface: 168.365

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: no related molecules available.