MMsINC Database Search


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MMsINC code: MMs01204454

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)C)c1c(n(nc1C)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.714 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.0554	SlogP: 5.38632	Reactive groups: 0

Topological Properties
Globularity: 0.109714	Sterimol/B1: 2.06616	Sterimol/B2: 3.22158	Sterimol/B3: 4.27778
Sterimol/B4: 10.2377	Sterimol/L: 15.339

Surface and Volume Properties
Accessible surface: 611.549	Positive charged surface: 367.769	Negative charged surface: 243.781	Volume: 388
Hydrophobic surface: 568.32	Hydrophilic surface: 43.229

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.