MMsINC Database Search


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MMsINC code: MMs00822431

Type: Ionized
Formula: C₁₇H₂₃N₂O₂+

SMILES:

O(C(=O)C1CCC[NH+](C1)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C17H22N2O2/c1-2-21-17(20)13-6-5-9-19(11-13)12-14-10-18-16-8-4-3-7-15(14)16/h3-4,7-8,10,13,18H,2,5-6,9,11-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9036 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -2.56608	SlogP: 1.7923	Reactive groups: 0

Topological Properties
Globularity: 0.0665904	Sterimol/B1: 3.14419	Sterimol/B2: 4.18053	Sterimol/B3: 4.29835
Sterimol/B4: 4.35236	Sterimol/L: 18.2746

Surface and Volume Properties
Accessible surface: 562.759	Positive charged surface: 401.046	Negative charged surface: 158.846	Volume: 296
Hydrophobic surface: 445.623	Hydrophilic surface: 117.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00822430
CHEMBRIDGE-ZINC04990136