MMsINC Database Search


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MMsINC code: MMs01053382

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

O(CCNC(=O)c1ccc(-n2c3CCCCc3cc2C)cc1)C

InChI:

InChI=1/C19H24N2O2/c1-14-13-16-5-3-4-6-18(16)21(14)17-9-7-15(8-10-17)19(22)20-11-12-23-2/h7-10,13H,3-6,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0995 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.23694	SlogP: 3.04066	Reactive groups: 0

Topological Properties
Globularity: 0.0814031	Sterimol/B1: 2.22171	Sterimol/B2: 3.12642	Sterimol/B3: 5.12363
Sterimol/B4: 7.831	Sterimol/L: 17.1737

Surface and Volume Properties
Accessible surface: 607.088	Positive charged surface: 460.197	Negative charged surface: 146.89	Volume: 326
Hydrophobic surface: 550.89	Hydrophilic surface: 56.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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.