MMsINC Database Search


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MMsINC code: MMs02654614

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)c1ccccc1C)-c1cc(ccc1)C

InChI:

InChI=1/C21H21N3O2/c1-14-7-5-9-16(13-14)19-22-20(26-23-19)18-11-6-12-24(18)21(25)17-10-4-3-8-15(17)2/h3-5,7-10,13,18H,6,11-12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.423 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -6.49199	SlogP: 4.42624	Reactive groups: 0

Topological Properties
Globularity: 0.0618162	Sterimol/B1: 2.51201	Sterimol/B2: 3.79127	Sterimol/B3: 5.3233
Sterimol/B4: 7.27419	Sterimol/L: 17.5519

Surface and Volume Properties
Accessible surface: 623.023	Positive charged surface: 373.195	Negative charged surface: 249.828	Volume: 340.875
Hydrophobic surface: 565.27	Hydrophilic surface: 57.753

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.