MMsINC Database Search


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MMsINC code: MMs03223380

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O(CC(=O)N1C(CCCC1C)C)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C19H24N2O2/c1-13-10-11-16-8-5-9-17(19(16)20-13)23-12-18(22)21-14(2)6-4-7-15(21)3/h5,8-11,14-15H,4,6-7,12H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.707 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.81234	SlogP: 3.71152	Reactive groups: 0

Topological Properties
Globularity: 0.0411295	Sterimol/B1: 2.0049	Sterimol/B2: 3.48286	Sterimol/B3: 3.66982
Sterimol/B4: 8.55253	Sterimol/L: 15.9228

Surface and Volume Properties
Accessible surface: 583.488	Positive charged surface: 388.797	Negative charged surface: 189.406	Volume: 316.75
Hydrophobic surface: 506.771	Hydrophilic surface: 76.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.