MMsINC Database Search


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MMsINC code: MMs02654459

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H19N3O2/c24-20(16-11-5-2-6-12-16)23-14-8-7-13-17(23)19-21-18(22-25-19)15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.977 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.74592	SlogP: 4.1995	Reactive groups: 0

Topological Properties
Globularity: 0.0669158	Sterimol/B1: 3.48091	Sterimol/B2: 3.93354	Sterimol/B3: 5.44575
Sterimol/B4: 6.57448	Sterimol/L: 16.3735

Surface and Volume Properties
Accessible surface: 579.798	Positive charged surface: 347.289	Negative charged surface: 232.51	Volume: 319.125
Hydrophobic surface: 526.332	Hydrophilic surface: 53.466

Pharmacophoric Properties
Hydrogen bond donors: 0	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.