MMsINC Database Search


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MMsINC code: MMs02257559

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH+](CCCCO)CC)cc1

InChI:

InChI=1/C17H26N2O2/c1-3-19(9-4-5-11-20)10-8-14-13-18-17-7-6-15(21-2)12-16(14)17/h6-7,12-13,18,20H,3-5,8-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1826 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -2.1619	SlogP: 1.39627	Reactive groups: 0

Topological Properties
Globularity: 0.0747378	Sterimol/B1: 2.04346	Sterimol/B2: 2.92064	Sterimol/B3: 4.34782
Sterimol/B4: 9.21579	Sterimol/L: 15.0315

Surface and Volume Properties
Accessible surface: 597.242	Positive charged surface: 457.308	Negative charged surface: 134.924	Volume: 316.5
Hydrophobic surface: 458.631	Hydrophilic surface: 138.611

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

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:

MMs02257558
NCID-ZINC01605328