MMsINC Database Search


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MMsINC code: MMs02614229

Type: Neutral
Formula: C₂₉H₂₄N₄

SMILES:

n1c(cc(nc1-c1ccccc1)N(Cc1ccccc1)C)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C29H24N4/c1-33(21-22-11-5-2-6-12-22)28-18-27(31-29(32-28)24-15-9-4-10-16-24)26-17-25(19-30-20-26)23-13-7-3-8-14-23/h2-20H,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.702 kcal/mol

Physical Properties
Molecular Weight: 428.539 g/mol	logS: -8.54339	SlogP: 6.7754	Reactive groups: 0

Topological Properties
Globularity: 0.0515501	Sterimol/B1: 2.22418	Sterimol/B2: 2.47272	Sterimol/B3: 5.71364
Sterimol/B4: 11.0134	Sterimol/L: 18.9643

Surface and Volume Properties
Accessible surface: 717.783	Positive charged surface: 410.99	Negative charged surface: 287.194	Volume: 438.125
Hydrophobic surface: 664.527	Hydrophilic surface: 53.256

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.