MMsINC Database Search


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MMsINC code: MMs00168991

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC1CCCC1

InChI:

InChI=1/C18H18N2O2/c21-16(19-13-7-1-2-8-13)11-20-15-10-4-6-12-5-3-9-14(17(12)15)18(20)22/h3-6,9-10,13H,1-2,7-8,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.462 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.60975	SlogP: 2.8588	Reactive groups: 0

Topological Properties
Globularity: 0.0517197	Sterimol/B1: 2.83788	Sterimol/B2: 3.11988	Sterimol/B3: 4.20889
Sterimol/B4: 6.88212	Sterimol/L: 15.899

Surface and Volume Properties
Accessible surface: 542.55	Positive charged surface: 341.708	Negative charged surface: 190.021	Volume: 288.625
Hydrophobic surface: 463.539	Hydrophilic surface: 79.011

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.