MMsINC Database Search


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MMsINC code: MMs03625332

Type: Neutral
Formula: C₂₀H₂₅N₃OS

SMILES:

S=C(N(Cc1ccncc1)C1CCCC1)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H25N3OS/c1-24-19-8-6-16(7-9-19)14-22-20(25)23(18-4-2-3-5-18)15-17-10-12-21-13-11-17/h6-13,18H,2-5,14-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.454 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -4.23588	SlogP: 4.4423	Reactive groups: 0

Topological Properties
Globularity: 0.104365	Sterimol/B1: 3.48177	Sterimol/B2: 4.31182	Sterimol/B3: 5.14644
Sterimol/B4: 6.58632	Sterimol/L: 16.9478

Surface and Volume Properties
Accessible surface: 611.889	Positive charged surface: 425.751	Negative charged surface: 186.138	Volume: 354.125
Hydrophobic surface: 524.542	Hydrophilic surface: 87.347

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.