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MMsINC code: MMs01180259

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)CCc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C20H21N3O/c1-22-16-21-14-19(22)20(24)23(15-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h2-11,14,16H,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.709 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -3.67344	SlogP: 3.93077	Reactive groups: 0

Topological Properties
Globularity: 0.111554	Sterimol/B1: 2.52713	Sterimol/B2: 3.58605	Sterimol/B3: 3.68138
Sterimol/B4: 10.1452	Sterimol/L: 14.6539

Surface and Volume Properties
Accessible surface: 573.608	Positive charged surface: 368.039	Negative charged surface: 205.568	Volume: 327
Hydrophobic surface: 527.74	Hydrophilic surface: 45.868

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.