MMsINC Database Search


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MMsINC code: MMs00589622

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(C)c1cc(Nc2nc(nc3c2cccc3)C(CC)CC)ccc1

InChI:

InChI=1/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5914 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.80454	SlogP: 5.4796	Reactive groups: 0

Topological Properties
Globularity: 0.14655	Sterimol/B1: 2.42977	Sterimol/B2: 3.11732	Sterimol/B3: 7.26763
Sterimol/B4: 8.8364	Sterimol/L: 15.476

Surface and Volume Properties
Accessible surface: 607.946	Positive charged surface: 366.249	Negative charged surface: 236.857	Volume: 342
Hydrophobic surface: 504.423	Hydrophilic surface: 103.523

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.