MMsINC Database Search


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MMsINC code: MMs02610247

Type: Neutral
Formula: C₂₅H₂₄N₄

SMILES:

n1c(cc(nc1C)N(Cc1ccccc1)C)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H24N4/c1-18-9-11-21(12-10-18)22-13-23(16-26-15-22)24-14-25(28-19(2)27-24)29(3)17-20-7-5-4-6-8-20/h4-16H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.839 kcal/mol

Physical Properties
Molecular Weight: 380.495 g/mol	logS: -6.32394	SlogP: 5.72524	Reactive groups: 0

Topological Properties
Globularity: 0.0530165	Sterimol/B1: 3.70762	Sterimol/B2: 4.37622	Sterimol/B3: 4.45993
Sterimol/B4: 6.35892	Sterimol/L: 20.0886

Surface and Volume Properties
Accessible surface: 689.478	Positive charged surface: 428.859	Negative charged surface: 244.688	Volume: 393.125
Hydrophobic surface: 637.254	Hydrophilic surface: 52.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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.