MMsINC Database Search


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MMsINC code: MMs02302911

Type: Ionized
Formula: C₁₀H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)CC[NH+](C)C

InChI:

InChI=1/C10H14N2O2/c1-11(2)8-7-9-3-5-10(6-4-9)12(13)14/h3-6H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.728 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.08364	SlogP: 0.28177	Reactive groups: 0

Topological Properties
Globularity: 0.0714473	Sterimol/B1: 2.36574	Sterimol/B2: 2.66683	Sterimol/B3: 4.13932
Sterimol/B4: 4.53688	Sterimol/L: 13.7626

Surface and Volume Properties
Accessible surface: 418.377	Positive charged surface: 277.77	Negative charged surface: 140.607	Volume: 200.25
Hydrophobic surface: 278.073	Hydrophilic surface: 140.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02302910
NCID-ZINC01666787