MMsINC Database Search


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MMsINC code: MMs00256956

Type: Ionized
Formula: C₂₀H₂₆N₃O+

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)C[NH+]1CCCCCC1

InChI:

InChI=1/C20H25N3O/c24-19(14-23-12-5-1-2-6-13-23)22-20-15-8-3-4-10-17(15)21-18-11-7-9-16(18)20/h3-4,8,10H,1-2,5-7,9,11-14H2,(H,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8292 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -3.57852	SlogP: 2.12084	Reactive groups: 0

Topological Properties
Globularity: 0.0788265	Sterimol/B1: 2.79874	Sterimol/B2: 3.55587	Sterimol/B3: 4.30318
Sterimol/B4: 9.0111	Sterimol/L: 15.7784

Surface and Volume Properties
Accessible surface: 595.653	Positive charged surface: 445.244	Negative charged surface: 146.156	Volume: 333.125
Hydrophobic surface: 539.951	Hydrophilic surface: 55.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00256955
ASINEX-ZINC01776696