MMsINC Database Search


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MMsINC code: MMs02937200

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(NCCCc1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C18H21NO/c1-14-10-11-15(2)17(13-14)18(20)19-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0099 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.50999	SlogP: 3.66601	Reactive groups: 0

Topological Properties
Globularity: 0.0429472	Sterimol/B1: 1.969	Sterimol/B2: 3.61967	Sterimol/B3: 3.72623
Sterimol/B4: 7.74563	Sterimol/L: 16.7651

Surface and Volume Properties
Accessible surface: 560.591	Positive charged surface: 350.943	Negative charged surface: 209.648	Volume: 289.75
Hydrophobic surface: 529.627	Hydrophilic surface: 30.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.