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MMsINC code: MMs02039091

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O/c29-25(21-12-10-19(11-13-21)18-6-2-1-3-7-18)28-16-14-20(15-17-28)24-26-22-8-4-5-9-23(22)27-24/h1-13,20H,14-17H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.206 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.35923	SlogP: 5.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0631366	Sterimol/B1: 3.09398	Sterimol/B2: 3.55988	Sterimol/B3: 4.59994
Sterimol/B4: 7.47839	Sterimol/L: 20.3926

Surface and Volume Properties
Accessible surface: 671.882	Positive charged surface: 383.281	Negative charged surface: 279.002	Volume: 378.625
Hydrophobic surface: 601.313	Hydrophilic surface: 70.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.