MMsINC Database Search


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MMsINC code: MMs01794912

Type: Neutral
Formula: C₁₇H₂₁N₂O₂P

SMILES:

P(O)(=O)(N1CCCCC1c1cccnc1)Cc1ccccc1

InChI:

InChI=1/C17H21N2O2P/c20-22(21,14-15-7-2-1-3-8-15)19-12-5-4-10-17(19)16-9-6-11-18-13-16/h1-3,6-9,11,13,17H,4-5,10,12,14H2,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4462 kcal/mol

Physical Properties
Molecular Weight: 316.341 g/mol	logS: -1.81632	SlogP: 3.2859	Reactive groups: 0

Topological Properties
Globularity: 0.128692	Sterimol/B1: 3.31644	Sterimol/B2: 3.75081	Sterimol/B3: 5.63194
Sterimol/B4: 6.28176	Sterimol/L: 14.1406

Surface and Volume Properties
Accessible surface: 540.078	Positive charged surface: 363.746	Negative charged surface: 176.332	Volume: 305.5
Hydrophobic surface: 489.637	Hydrophilic surface: 50.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.