MMsINC Database Search


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MMsINC code: MMs00242125

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(NC1CCCCC1)C1N(CCC1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H27N3O2/c1-14-9-11-16(12-10-14)21-19(24)22-13-5-8-17(22)18(23)20-15-6-3-2-4-7-15/h9-12,15,17H,2-8,13H2,1H3,(H,20,23)(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4635 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.99221	SlogP: 3.44022	Reactive groups: 0

Topological Properties
Globularity: 0.057141	Sterimol/B1: 2.39033	Sterimol/B2: 3.26241	Sterimol/B3: 3.56814
Sterimol/B4: 9.77296	Sterimol/L: 17.0194

Surface and Volume Properties
Accessible surface: 630.555	Positive charged surface: 451.147	Negative charged surface: 179.407	Volume: 337.125
Hydrophobic surface: 575.657	Hydrophilic surface: 54.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.