MMsINC Database Search


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MMsINC code: MMs01301324

Type: Neutral
Formula: C₁₆H₂₂NOP

SMILES:

P1(=O)(N2CCC(CC2)Cc2ccccc2)CC=CC1

InChI:

InChI=1/C16H22NOP/c18-19(12-4-5-13-19)17-10-8-16(9-11-17)14-15-6-2-1-3-7-15/h1-7,16H,8-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1959 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -2.30132	SlogP: 2.71877	Reactive groups: 0

Topological Properties
Globularity: 0.0659553	Sterimol/B1: 2.88992	Sterimol/B2: 3.49362	Sterimol/B3: 3.91021
Sterimol/B4: 5.70527	Sterimol/L: 15.9471

Surface and Volume Properties
Accessible surface: 517.945	Positive charged surface: 340.254	Negative charged surface: 177.691	Volume: 280
Hydrophobic surface: 453.297	Hydrophilic surface: 64.648

Pharmacophoric Properties
Hydrogen bond donors: 0	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.