MMsINC Database Search


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MMsINC code: MMs00435291

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O1c2c(OCC1CN1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C14H20N2O2/c1-15-6-8-16(9-7-15)10-12-11-17-13-4-2-3-5-14(13)18-12/h2-5,12H,6-11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7235 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.55471	SlogP: -0.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0785152	Sterimol/B1: 3.28024	Sterimol/B2: 3.31835	Sterimol/B3: 3.96931
Sterimol/B4: 5.74967	Sterimol/L: 15.5696

Surface and Volume Properties
Accessible surface: 493.283	Positive charged surface: 402.609	Negative charged surface: 90.6743	Volume: 256
Hydrophobic surface: 429.147	Hydrophilic surface: 64.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00435290
ASINEX-ZINC05008173