MMsINC Database Search


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MMsINC code: MMs03110087

Type: Neutral
Formula: C₂₅H₂₄N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1cc2c(ncnc2NCc2cc(ccc2)C)cc1

InChI:

InChI=1/C25H24N4O/c1-17-5-4-6-18(13-17)15-26-24-22-14-21(11-12-23(22)27-16-28-24)19-7-9-20(10-8-19)25(30)29(2)3/h4-14,16H,15H2,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.408 kcal/mol

Physical Properties
Molecular Weight: 396.494 g/mol	logS: -6.95048	SlogP: 5.18552	Reactive groups: 0

Topological Properties
Globularity: 0.0585017	Sterimol/B1: 2.31864	Sterimol/B2: 2.39275	Sterimol/B3: 6.04553
Sterimol/B4: 11.5493	Sterimol/L: 15.8387

Surface and Volume Properties
Accessible surface: 709.591	Positive charged surface: 459.697	Negative charged surface: 234.164	Volume: 399.375
Hydrophobic surface: 596.114	Hydrophilic surface: 113.477

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.