MMsINC Database Search


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MMsINC code: MMs00964307

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cccc2)Nc1ccccc1CC

InChI:

InChI=1/C25H23N3O/c1-2-19-12-6-8-14-22(19)27-24-16-21(20-13-7-9-15-23(20)28-24)25(29)26-17-18-10-4-3-5-11-18/h3-16H,2,17H2,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9713 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.49472	SlogP: 5.73717	Reactive groups: 0

Topological Properties
Globularity: 0.0468374	Sterimol/B1: 2.23965	Sterimol/B2: 3.48679	Sterimol/B3: 3.77439
Sterimol/B4: 11.9752	Sterimol/L: 16.9806

Surface and Volume Properties
Accessible surface: 682.961	Positive charged surface: 397.793	Negative charged surface: 279.599	Volume: 385.5
Hydrophobic surface: 600.309	Hydrophilic surface: 82.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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.