MMsINC Database Search


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MMsINC code: MMs00920675

Type: Tautomer
Formula: C₂₁H₂₅N₃S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C21H25N3S/c1-15-12-13-24-19(14-15)23-20(16-8-10-18(25-2)11-9-16)21(24)22-17-6-4-3-5-7-17/h8-14,17,22H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.81 kcal/mol

Physical Properties
Molecular Weight: 351.518 g/mol	logS: -5.94156	SlogP: 5.9042	Reactive groups: 0

Topological Properties
Globularity: 0.0544052	Sterimol/B1: 2.16374	Sterimol/B2: 2.57613	Sterimol/B3: 3.92552
Sterimol/B4: 10.1275	Sterimol/L: 16.609

Surface and Volume Properties
Accessible surface: 616.845	Positive charged surface: 375.188	Negative charged surface: 241.658	Volume: 353.75
Hydrophobic surface: 557.078	Hydrophilic surface: 59.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00920674
CHEMDIV-ZINC03909909