MMsINC Database Search


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MMsINC code: MMs00587801

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(=O)c1cnc2c(cccc2)c1Nc1cc(ccc1)C)CC

InChI:

InChI=1/C19H18N2O2/c1-3-23-19(22)16-12-20-17-10-5-4-9-15(17)18(16)21-14-8-6-7-13(2)11-14/h4-12H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6961 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.7766	SlogP: 4.46352	Reactive groups: 0

Topological Properties
Globularity: 0.122223	Sterimol/B1: 3.47928	Sterimol/B2: 4.40645	Sterimol/B3: 4.73717
Sterimol/B4: 8.68785	Sterimol/L: 13.5218

Surface and Volume Properties
Accessible surface: 571.83	Positive charged surface: 376.064	Negative charged surface: 192.618	Volume: 304.125
Hydrophobic surface: 491.492	Hydrophilic surface: 80.338

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.