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MMsINC code: MMs01276141

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCCc1ccccc1)CCC(C)C

InChI:

InChI=1/C22H25N3O2/c1-16(2)13-15-25-22(27)19-11-7-6-10-18(19)20(24-25)21(26)23-14-12-17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1915 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.64682	SlogP: 3.25147	Reactive groups: 0

Topological Properties
Globularity: 0.0519788	Sterimol/B1: 2.95325	Sterimol/B2: 3.46445	Sterimol/B3: 4.41019
Sterimol/B4: 10.4176	Sterimol/L: 17.8936

Surface and Volume Properties
Accessible surface: 672.885	Positive charged surface: 429.437	Negative charged surface: 243.447	Volume: 369.125
Hydrophobic surface: 555.654	Hydrophilic surface: 117.231

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

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Ions/Tautomers related molecules: no related molecules available.