MMsINC Database Search


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MMsINC code: MMs01191555

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1ccncc1)c1cc(n(c1C)-c1ccc(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.299 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -5.38435	SlogP: 5.35254	Reactive groups: 0

Topological Properties
Globularity: 0.0499678	Sterimol/B1: 3.49153	Sterimol/B2: 3.70588	Sterimol/B3: 3.7988
Sterimol/B4: 8.23948	Sterimol/L: 18.5157

Surface and Volume Properties
Accessible surface: 682.138	Positive charged surface: 431.649	Negative charged surface: 250.489	Volume: 388.625
Hydrophobic surface: 615.735	Hydrophilic surface: 66.403

Pharmacophoric Properties
Hydrogen bond donors: 1	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.