MMsINC Database Search


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MMsINC code: MMs01602647

Type: Neutral
Formula: C₁₈H₂₉N₅O₂P+

SMILES:

[P+](N)(N1CCOCC1)(N1CCOCC1)c1n(nc2c1cccc2)CCC

InChI:

InChI=1/C18H29N5O2P/c1-2-7-23-18(16-5-3-4-6-17(16)20-23)26(19,21-8-12-24-13-9-21)22-10-14-25-15-11-22/h3-6H,2,7-15,19H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.042 kcal/mol

Physical Properties
Molecular Weight: 378.437 g/mol	logS: -2.17681	SlogP: 1.7237	Reactive groups: 0

Topological Properties
Globularity: 0.296217	Sterimol/B1: 2.86067	Sterimol/B2: 3.79972	Sterimol/B3: 5.75889
Sterimol/B4: 8.66941	Sterimol/L: 12.3223

Surface and Volume Properties
Accessible surface: 583.171	Positive charged surface: 450.398	Negative charged surface: 128.497	Volume: 358.5
Hydrophobic surface: 479.422	Hydrophilic surface: 103.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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.