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MMsINC code: MMs03267133

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

OC1CCCN(CC=C)C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO/c1-2-15-22-16-9-14-19(23)21(22)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h2-8,10-13,19-21,23H,1,9,14-16H2/t19-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.307 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -3.80633	SlogP: 3.8298	Reactive groups: 0

Topological Properties
Globularity: 0.502179	Sterimol/B1: 2.54063	Sterimol/B2: 3.62673	Sterimol/B3: 7.0636
Sterimol/B4: 7.19167	Sterimol/L: 12.377

Surface and Volume Properties
Accessible surface: 520.47	Positive charged surface: 343.419	Negative charged surface: 177.051	Volume: 321.5
Hydrophobic surface: 445.556	Hydrophilic surface: 74.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03267134
PUBCHEM-ZINC05426593