MMsINC Database Search


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MMsINC code: MMs00123070

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(cc(nc1-n1nc(cc1C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H18N4/c1-15-13-16(2)25(24-15)21-22-19(17-9-5-3-6-10-17)14-20(23-21)18-11-7-4-8-12-18/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.874 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -6.46053	SlogP: 4.61314	Reactive groups: 0

Topological Properties
Globularity: 0.00693421	Sterimol/B1: 2.51195	Sterimol/B2: 2.51325	Sterimol/B3: 7.23375
Sterimol/B4: 7.68242	Sterimol/L: 14.95

Surface and Volume Properties
Accessible surface: 595.442	Positive charged surface: 318.26	Negative charged surface: 266.361	Volume: 332.5
Hydrophobic surface: 542.469	Hydrophilic surface: 52.973

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.