MMsINC Database Search


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MMsINC code: MMs00575120

Type: Neutral
Formula: C₁₉H₃₅N₆O₂P

SMILES:

P(N(CC)CC)(N(CC)CC)(N(CC)CC)=NN=NC(=O)c1ccccc1O

InChI:

InChI=1/C19H35N6O2P/c1-7-23(8-2)28(24(9-3)10-4,25(11-5)12-6)22-21-20-19(27)17-15-13-14-16-18(17)26/h13-16,26H,7-12H2,1-6H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5918 kcal/mol

Physical Properties
Molecular Weight: 410.503 g/mol	logS: -2.35215	SlogP: 4.9763	Reactive groups: 0

Topological Properties
Globularity: 0.268689	Sterimol/B1: 2.06097	Sterimol/B2: 5.02066	Sterimol/B3: 5.79425
Sterimol/B4: 7.60597	Sterimol/L: 16.8949

Surface and Volume Properties
Accessible surface: 677.143	Positive charged surface: 447.939	Negative charged surface: 229.204	Volume: 415.125
Hydrophobic surface: 484.731	Hydrophilic surface: 192.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.