MMsINC Database Search


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MMsINC code: MMs00711702

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

Oc1ccccc1CN(Cc1ccccc1)CCCC

InChI:

InChI=1/C18H23NO/c1-2-3-13-19(14-16-9-5-4-6-10-16)15-17-11-7-8-12-18(17)20/h4-12,20H,2-3,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9568 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -3.70648	SlogP: 4.7273	Reactive groups: 0

Topological Properties
Globularity: 0.134066	Sterimol/B1: 2.30247	Sterimol/B2: 3.41309	Sterimol/B3: 3.43306
Sterimol/B4: 9.86492	Sterimol/L: 13.7927

Surface and Volume Properties
Accessible surface: 532.234	Positive charged surface: 343.496	Negative charged surface: 188.738	Volume: 293.875
Hydrophobic surface: 460.388	Hydrophilic surface: 71.846

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

MMs00711703
CHEMBRIDGE-ZINC02498253