MMsINC Database Search


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MMsINC code: MMs03390717

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

OC(C(n1nnc2c1cccc2)c1n(ccc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H22N4O/c1-18-13-15-19(16-14-18)25(30)24(29-22-11-6-5-10-21(22)26-27-29)23-12-7-17-28(23)20-8-3-2-4-9-20/h2-17,24-25,30H,1H3/t24-,25+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.291 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -5.17186	SlogP: 5.04442	Reactive groups: 0

Topological Properties
Globularity: 0.300895	Sterimol/B1: 3.15803	Sterimol/B2: 5.00053	Sterimol/B3: 6.38983
Sterimol/B4: 6.62603	Sterimol/L: 14.3609

Surface and Volume Properties
Accessible surface: 624.576	Positive charged surface: 332.393	Negative charged surface: 292.183	Volume: 388.625
Hydrophobic surface: 532.485	Hydrophilic surface: 92.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.