MMsINC Database Search


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MMsINC code: MMs01293124

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8424 kcal/mol

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

Topological Properties
Globularity: 0.389496	Sterimol/B1: 3.54223	Sterimol/B2: 4.08782	Sterimol/B3: 4.5615
Sterimol/B4: 6.56928	Sterimol/L: 11.1254

Surface and Volume Properties
Accessible surface: 460.102	Positive charged surface: 343.602	Negative charged surface: 116.5	Volume: 255.625
Hydrophobic surface: 376.98	Hydrophilic surface: 83.122

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.