MMsINC Database Search


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MMsINC code: MMs02303938

Type: Ionized
Formula: C₁₅H₂₄N₃O+

SMILES:

O=C(Nc1ccccc1)NCCCCCC[NH+]1CC1

InChI:

InChI=1/C15H23N3O/c19-15(17-14-8-4-3-5-9-14)16-10-6-1-2-7-11-18-12-13-18/h3-5,8-9H,1-2,6-7,10-13H2,(H2,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3366 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -2.25761	SlogP: 1.267	Reactive groups: 1

Topological Properties
Globularity: 0.0127784	Sterimol/B1: 2.69598	Sterimol/B2: 3.23821	Sterimol/B3: 3.58472
Sterimol/B4: 3.99435	Sterimol/L: 21.3481

Surface and Volume Properties
Accessible surface: 589.676	Positive charged surface: 459.473	Negative charged surface: 130.203	Volume: 285.625
Hydrophobic surface: 500.73	Hydrophilic surface: 88.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02303937
NCID-ZINC01667832