MMsINC Database Search


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MMsINC code: MMs02750402

Type: Neutral
Formula: C₂₄H₁₈N₄

SMILES:

n1nc(c2nn(cc2c1-c1ccc(cc1)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H18N4/c1-17-12-14-19(15-13-17)22-21-16-28(20-10-6-3-7-11-20)27-24(21)23(26-25-22)18-8-4-2-5-9-18/h2-16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.462 kcal/mol

Physical Properties
Molecular Weight: 362.436 g/mol	logS: -7.38443	SlogP: 5.45792	Reactive groups: 0

Topological Properties
Globularity: 0.0255905	Sterimol/B1: 2.7818	Sterimol/B2: 2.81504	Sterimol/B3: 5.20374
Sterimol/B4: 9.18333	Sterimol/L: 17.0979

Surface and Volume Properties
Accessible surface: 646.212	Positive charged surface: 321.205	Negative charged surface: 311.079	Volume: 361.25
Hydrophobic surface: 578.777	Hydrophilic surface: 67.435

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: 0

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Ions/Tautomers related molecules: no related molecules available.