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MMsINC code: MMs01072015

Type: Ionized
Formula: C₁₉H₂₉N₄O+

SMILES:

O=C(NCCN1CC[NH+](CC1)CC)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H28N4O/c1-4-22-9-11-23(12-10-22)8-7-20-19(24)16-5-6-18-17(13-16)14(2)15(3)21-18/h5-6,13,21H,4,7-12H2,1-3H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4613 kcal/mol

Physical Properties
Molecular Weight: 329.468 g/mol	logS: -2.54221	SlogP: 0.73494	Reactive groups: 0

Topological Properties
Globularity: 0.0249283	Sterimol/B1: 2.65544	Sterimol/B2: 2.70504	Sterimol/B3: 4.25107
Sterimol/B4: 6.42609	Sterimol/L: 21.0666

Surface and Volume Properties
Accessible surface: 643.843	Positive charged surface: 485.086	Negative charged surface: 152.791	Volume: 348.125
Hydrophobic surface: 522.75	Hydrophilic surface: 121.093

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:

MMs01072014
CHEMDIV-ZINC07007396