MMsINC Database Search


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MMsINC code: MMs03614733

Type: Neutral
Formula: C₁₇H₂₅N₂O₃P

SMILES:

P(OCC)(OCC)(=O)CN1Cc2n(CC1)c1c(cccc1)c2C

InChI:

InChI=1/C17H25N2O3P/c1-4-21-23(20,22-5-2)13-18-10-11-19-16-9-7-6-8-15(16)14(3)17(19)12-18/h6-9H,4-5,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1702 kcal/mol

Physical Properties
Molecular Weight: 336.372 g/mol	logS: -2.28323	SlogP: 3.45152	Reactive groups: 0

Topological Properties
Globularity: 0.0369775	Sterimol/B1: 3.13088	Sterimol/B2: 3.38256	Sterimol/B3: 3.71301
Sterimol/B4: 7.36008	Sterimol/L: 17.8224

Surface and Volume Properties
Accessible surface: 607.949	Positive charged surface: 413.275	Negative charged surface: 188.935	Volume: 329.125
Hydrophobic surface: 514.662	Hydrophilic surface: 93.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.