MMsINC Database Search


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MMsINC code: MMs00277715

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1cccnc1)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.47 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.02808	SlogP: 2.833	Reactive groups: 0

Topological Properties
Globularity: 0.12347	Sterimol/B1: 2.20119	Sterimol/B2: 4.5128	Sterimol/B3: 5.23982
Sterimol/B4: 5.80672	Sterimol/L: 15.5713

Surface and Volume Properties
Accessible surface: 586.146	Positive charged surface: 377.228	Negative charged surface: 199.112	Volume: 331
Hydrophobic surface: 511.3	Hydrophilic surface: 74.846

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.