MMsINC Database Search


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MMsINC code: MMs02303757

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

O(C)c1cc2c(nc(cc2)CCc2ccccc2)cc1

InChI:

InChI=1/C18H17NO/c1-20-17-11-12-18-15(13-17)8-10-16(19-18)9-7-14-5-3-2-4-6-14/h2-6,8,10-13H,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7968 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -4.04112	SlogP: 4.02854	Reactive groups: 0

Topological Properties
Globularity: 0.0239242	Sterimol/B1: 2.63182	Sterimol/B2: 2.91812	Sterimol/B3: 3.44577
Sterimol/B4: 5.76787	Sterimol/L: 18.2604

Surface and Volume Properties
Accessible surface: 531.338	Positive charged surface: 332.424	Negative charged surface: 193.505	Volume: 274.625
Hydrophobic surface: 508.367	Hydrophilic surface: 22.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.