MMsINC Database Search


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MMsINC code: MMs00839692

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1ccc(cc1)C)-c1ccccc1)C

InChI:

InChI=1/C21H19N3O2/c1-14-9-11-16(12-10-14)24-13-17-18(19(24)15-7-5-4-6-8-15)20(25)23(3)21(26)22(17)2/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8335 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.75611	SlogP: 4.09452	Reactive groups: 0

Topological Properties
Globularity: 0.0532265	Sterimol/B1: 2.96414	Sterimol/B2: 3.43218	Sterimol/B3: 3.89572
Sterimol/B4: 8.08651	Sterimol/L: 15.5335

Surface and Volume Properties
Accessible surface: 586.276	Positive charged surface: 388.189	Negative charged surface: 198.086	Volume: 333.625
Hydrophobic surface: 512.067	Hydrophilic surface: 74.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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.