MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00711409

Type: Neutral
Formula: C₁₈H₂₁N₂O₃P

SMILES:

P(OC)(OC)(=O)C(Nc1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H21N2O3P/c1-13-8-10-14(11-9-13)20-18(24(21,22-2)23-3)16-12-19-17-7-5-4-6-15(16)17/h4-12,18-20H,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.96 kcal/mol

Physical Properties
Molecular Weight: 344.351 g/mol	logS: -3.61463	SlogP: 4.09822	Reactive groups: 0

Topological Properties
Globularity: 0.184283	Sterimol/B1: 2.93801	Sterimol/B2: 3.55063	Sterimol/B3: 5.41976
Sterimol/B4: 7.49544	Sterimol/L: 15.3087

Surface and Volume Properties
Accessible surface: 604.731	Positive charged surface: 399.413	Negative charged surface: 201.591	Volume: 330
Hydrophobic surface: 533.085	Hydrophilic surface: 71.646

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.