MMsINC Database Search


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MMsINC code: MMs00615576

Type: Neutral
Formula: C₁₄H₂₂NO₂P

SMILES:

P(O)(=O)(CCc1ccccc1)CN1CCCCC1

InChI:

InChI=1/C14H22NO2P/c16-18(17,13-15-10-5-2-6-11-15)12-9-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0642 kcal/mol

Physical Properties
Molecular Weight: 267.309 g/mol	logS: -1.19855	SlogP: 1.87267	Reactive groups: 0

Topological Properties
Globularity: 0.0530163	Sterimol/B1: 2.75564	Sterimol/B2: 3.56773	Sterimol/B3: 3.67402
Sterimol/B4: 4.19597	Sterimol/L: 16.9491

Surface and Volume Properties
Accessible surface: 524.869	Positive charged surface: 361.629	Negative charged surface: 163.24	Volume: 268.625
Hydrophobic surface: 461.808	Hydrophilic surface: 63.061

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00615577
CHEMBRIDGE-ZINC00439371