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MMsINC code: MMs00318724

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)N1CC(CCC1)C

InChI:

InChI=1/C20H25N3O/c1-16-6-5-13-23(15-16)19-10-9-18(14-22-19)20(24)21-12-11-17-7-3-2-4-8-17/h2-4,7-10,14,16H,5-6,11-13,15H2,1H3,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2088 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -3.29683	SlogP: 3.29037	Reactive groups: 0

Topological Properties
Globularity: 0.0306901	Sterimol/B1: 2.09469	Sterimol/B2: 3.27756	Sterimol/B3: 3.94727
Sterimol/B4: 7.35563	Sterimol/L: 20.3809

Surface and Volume Properties
Accessible surface: 629.564	Positive charged surface: 439.34	Negative charged surface: 190.225	Volume: 334.25
Hydrophobic surface: 544.488	Hydrophilic surface: 85.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.