MMsINC Database Search


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MMsINC code: MMs00734529

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NCCCc1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C19H23NO/c21-19(15-7-13-17-9-3-1-4-10-17)20-16-8-14-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1732 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.02076	SlogP: 3.75824	Reactive groups: 0

Topological Properties
Globularity: 0.0299706	Sterimol/B1: 2.5888	Sterimol/B2: 3.61715	Sterimol/B3: 3.61906
Sterimol/B4: 4.0353	Sterimol/L: 20.9048

Surface and Volume Properties
Accessible surface: 605.988	Positive charged surface: 384.823	Negative charged surface: 221.165	Volume: 308.625
Hydrophobic surface: 557.689	Hydrophilic surface: 48.299

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.