MMsINC Database Search


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MMsINC code: MMs01293125

Type: Neutral
Formula: C₁₃H₂₁N₂OP

SMILES:

P(=O)(N1CCCC1)(C(C)(C)C)c1ccncc1

InChI:

InChI=1/C13H21N2OP/c1-13(2,3)17(16,15-10-4-5-11-15)12-6-8-14-9-7-12/h6-9H,4-5,10-11H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4976 kcal/mol

Physical Properties
Molecular Weight: 252.298 g/mol	logS: -0.97486	SlogP: 1.8091	Reactive groups: 0

Topological Properties
Globularity: 0.253484	Sterimol/B1: 1.99271	Sterimol/B2: 3.55677	Sterimol/B3: 5.48328
Sterimol/B4: 6.19692	Sterimol/L: 11.553

Surface and Volume Properties
Accessible surface: 455.402	Positive charged surface: 344.682	Negative charged surface: 110.72	Volume: 255.625
Hydrophobic surface: 376.889	Hydrophilic surface: 78.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.