MMsINC Database Search


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MMsINC code: MMs00719247

Type: Neutral
Formula: C₂₀H₂₇NO

SMILES:

O(CCCCNCCc1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C20H27NO/c1-17-10-11-20(18(2)16-17)22-15-7-6-13-21-14-12-19-8-4-3-5-9-19/h3-5,8-11,16,21H,6-7,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5758 kcal/mol

Physical Properties
Molecular Weight: 297.442 g/mol	logS: -4.0695	SlogP: 4.29471	Reactive groups: 0

Topological Properties
Globularity: 0.0228501	Sterimol/B1: 2.90492	Sterimol/B2: 3.62197	Sterimol/B3: 3.63496
Sterimol/B4: 5.83773	Sterimol/L: 22.07

Surface and Volume Properties
Accessible surface: 647.909	Positive charged surface: 447.083	Negative charged surface: 200.826	Volume: 335
Hydrophobic surface: 628.155	Hydrophilic surface: 19.754

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

MMs00719248
CHEMBRIDGE-ZINC02822376