MMsINC Database Search


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MMsINC code: MMs02451656

Type: Neutral
Formula: C₁₈H₂₉N₂P

SMILES:

P(N1CC(CCC1)C)(N1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C18H29N2P/c1-16-8-6-12-19(14-16)21(18-10-4-3-5-11-18)20-13-7-9-17(2)15-20/h3-5,10-11,16-17H,6-9,12-15H2,1-2H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0833 kcal/mol

Physical Properties
Molecular Weight: 304.418 g/mol	logS: -2.53318	SlogP: 4.0876	Reactive groups: 1

Topological Properties
Globularity: 0.248206	Sterimol/B1: 2.0633	Sterimol/B2: 3.04595	Sterimol/B3: 6.61412
Sterimol/B4: 8.80775	Sterimol/L: 13.5097

Surface and Volume Properties
Accessible surface: 546.262	Positive charged surface: 399.672	Negative charged surface: 146.591	Volume: 323.375
Hydrophobic surface: 491.154	Hydrophilic surface: 55.108

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.