MMsINC Database Search


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MMsINC code: MMs01682955

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1nc2c(cc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H19N3O2/c25-20(17-7-2-1-3-8-17)23-12-14-24(15-13-23)21(26)19-11-10-16-6-4-5-9-18(16)22-19/h1-11H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.747 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.1498	SlogP: 2.833	Reactive groups: 0

Topological Properties
Globularity: 0.0622633	Sterimol/B1: 2.53727	Sterimol/B2: 3.28541	Sterimol/B3: 3.40581
Sterimol/B4: 8.61894	Sterimol/L: 15.1141

Surface and Volume Properties
Accessible surface: 588.562	Positive charged surface: 354	Negative charged surface: 229.269	Volume: 334.75
Hydrophobic surface: 505.814	Hydrophilic surface: 82.748

Pharmacophoric Properties
Hydrogen bond donors: 0	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.