MMsINC Database Search


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MMsINC code: MMs00048542

Type: Ionized
Formula: C₁₁H₁₅N₂O+

SMILES:

O=C(N1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1981 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -1.31641	SlogP: -0.2942	Reactive groups: 0

Topological Properties
Globularity: 0.142865	Sterimol/B1: 3.21042	Sterimol/B2: 3.34418	Sterimol/B3: 3.62565
Sterimol/B4: 4.61085	Sterimol/L: 12.3192

Surface and Volume Properties
Accessible surface: 404.012	Positive charged surface: 299.309	Negative charged surface: 104.704	Volume: 198.75
Hydrophobic surface: 314.182	Hydrophilic surface: 89.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00048541
APOLLO-ZINC00235748