MMsINC Database Search


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MMsINC code: MMs00656023

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C18H19N3O2/c1-23-15-7-8-17-16(11-15)13(12-20-17)9-10-19-18(22)21-14-5-3-2-4-6-14/h2-8,11-12,20H,9-10H2,1H3,(H2,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0669 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.59784	SlogP: 3.54067	Reactive groups: 0

Topological Properties
Globularity: 0.0582861	Sterimol/B1: 2.5228	Sterimol/B2: 3.44442	Sterimol/B3: 4.32606
Sterimol/B4: 8.72941	Sterimol/L: 17.343

Surface and Volume Properties
Accessible surface: 595.129	Positive charged surface: 391.237	Negative charged surface: 199.31	Volume: 303.125
Hydrophobic surface: 471.641	Hydrophilic surface: 123.488

Pharmacophoric Properties
Hydrogen bond donors: 3	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.