MMsINC Database Search


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MMsINC code: MMs00843352

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H21N3O2/c1-14-4-6-15(7-5-14)13-22-17(8-9-18(22)23)19(24)21-12-16-3-2-10-20-11-16/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9688 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.8138	SlogP: 2.73022	Reactive groups: 0

Topological Properties
Globularity: 0.0792967	Sterimol/B1: 2.17374	Sterimol/B2: 2.85912	Sterimol/B3: 4.44511
Sterimol/B4: 9.10758	Sterimol/L: 16.2791

Surface and Volume Properties
Accessible surface: 596.989	Positive charged surface: 398.101	Negative charged surface: 198.888	Volume: 324.625
Hydrophobic surface: 504.859	Hydrophilic surface: 92.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.