MMsINC Database Search


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MMsINC code: MMs02678492

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(Nc1cc(ccc1)CN(Cc1cccnc1)C(=O)C)C1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5162 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.45309	SlogP: 3.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0496852	Sterimol/B1: 2.241	Sterimol/B2: 2.6771	Sterimol/B3: 4.06849
Sterimol/B4: 7.79507	Sterimol/L: 18.7484

Surface and Volume Properties
Accessible surface: 588.668	Positive charged surface: 378.563	Negative charged surface: 210.105	Volume: 325.25
Hydrophobic surface: 447.258	Hydrophilic surface: 141.41

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.