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MMsINC code: MMs01180094

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N(Cc1ccccc1)CCCc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C21H23N3O/c1-23-17-22-15-20(23)21(25)24(16-19-11-6-3-7-12-19)14-8-13-18-9-4-2-5-10-18/h2-7,9-12,15,17H,8,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.863 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.87521	SlogP: 4.32087	Reactive groups: 0

Topological Properties
Globularity: 0.0770354	Sterimol/B1: 2.4592	Sterimol/B2: 3.19463	Sterimol/B3: 3.90917
Sterimol/B4: 9.73449	Sterimol/L: 16.4629

Surface and Volume Properties
Accessible surface: 606.778	Positive charged surface: 403.865	Negative charged surface: 202.913	Volume: 342.375
Hydrophobic surface: 559.84	Hydrophilic surface: 46.938

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.