MMsINC Database Search


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MMsINC code: MMs01878827

Type: Neutral
Formula: C₁₈H₂₅N₂O₃P

SMILES:

P(OCCCC)(=O)(C(O)c1ccncc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H25N2O3P/c1-4-5-14-23-24(22,18(21)15-10-12-19-13-11-15)17-8-6-16(7-9-17)20(2)3/h6-13,18,21H,4-5,14H2,1-3H3/t18-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9373 kcal/mol

Physical Properties
Molecular Weight: 348.383 g/mol	logS: -2.34024	SlogP: 2.5841	Reactive groups: 0

Topological Properties
Globularity: 0.158146	Sterimol/B1: 2.51126	Sterimol/B2: 2.90178	Sterimol/B3: 5.84065
Sterimol/B4: 7.53272	Sterimol/L: 16.8872

Surface and Volume Properties
Accessible surface: 611.066	Positive charged surface: 451.661	Negative charged surface: 159.405	Volume: 343.875
Hydrophobic surface: 510.248	Hydrophilic surface: 100.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.