MMsINC Database Search


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MMsINC code: MMs03276509

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O(C(/C(=N/CCC)/N)c1ccccc1)CC

InChI:

InChI=1/C13H20N2O/c1-3-10-15-13(14)12(16-4-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H2,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4022 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.7306	SlogP: 2.6269	Reactive groups: 0

Topological Properties
Globularity: 0.136618	Sterimol/B1: 3.50509	Sterimol/B2: 3.59619	Sterimol/B3: 5.46121
Sterimol/B4: 5.71898	Sterimol/L: 13.0149

Surface and Volume Properties
Accessible surface: 497.474	Positive charged surface: 349.085	Negative charged surface: 148.389	Volume: 242.5
Hydrophobic surface: 396.767	Hydrophilic surface: 100.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.