MMsINC Database Search


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MMsINC code: MMs01180097

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(N(Cc1cc(ccc1)-c1ccccc1)Cc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C25H23N3O/c1-27-19-26-16-24(27)25(29)28(17-20-9-4-2-5-10-20)18-21-11-8-14-23(15-21)22-12-6-3-7-13-22/h2-16,19H,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.029 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.03835	SlogP: 5.8217	Reactive groups: 0

Topological Properties
Globularity: 0.0720292	Sterimol/B1: 2.54483	Sterimol/B2: 3.5594	Sterimol/B3: 3.7429
Sterimol/B4: 9.69859	Sterimol/L: 17.5847

Surface and Volume Properties
Accessible surface: 645.148	Positive charged surface: 390.668	Negative charged surface: 244.791	Volume: 385
Hydrophobic surface: 593.684	Hydrophilic surface: 51.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.