MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03152618

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H23N3O2/c29-25(28-15-13-27(14-16-28)20-7-3-1-4-8-20)24-18-19-17-22(11-12-23(19)26-24)30-21-9-5-2-6-10-21/h1-12,17-18,26H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.147 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.52114	SlogP: 4.9226	Reactive groups: 0

Topological Properties
Globularity: 0.0583065	Sterimol/B1: 2.32284	Sterimol/B2: 3.32027	Sterimol/B3: 4.74792
Sterimol/B4: 8.25405	Sterimol/L: 19.652

Surface and Volume Properties
Accessible surface: 678.939	Positive charged surface: 405.901	Negative charged surface: 268.666	Volume: 389.75
Hydrophobic surface: 618.812	Hydrophilic surface: 60.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.