MMsINC Database Search


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MMsINC code: MMs00308731

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O=C1Nc2c(C=C1CNCC[NH+](CC)CC)cccc2C

InChI:

InChI=1/C17H25N3O/c1-4-20(5-2)10-9-18-12-15-11-14-8-6-7-13(3)16(14)19-17(15)21/h6-8,11,18H,4-5,9-10,12H2,1-3H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8037 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.68011	SlogP: 0.84482	Reactive groups: 0

Topological Properties
Globularity: 0.0542548	Sterimol/B1: 2.29276	Sterimol/B2: 2.67931	Sterimol/B3: 4.69261
Sterimol/B4: 6.18814	Sterimol/L: 17.3872

Surface and Volume Properties
Accessible surface: 588.705	Positive charged surface: 423.713	Negative charged surface: 164.992	Volume: 313.25
Hydrophobic surface: 452.823	Hydrophilic surface: 135.882

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:

MMs00308730
ASINEX-ZINC04132806