MMsINC Database Search


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MMsINC code: MMs02553265

Type: Ionized
Formula: C₁₁H₁₅N₂O+

SMILES:

O=C(Nc1ccccc1)C1[NH2+]CCC1

InChI:

InChI=1/C11H14N2O/c14-11(10-7-4-8-12-10)13-9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,13,14)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2903 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -1.8819	SlogP: 0.3509	Reactive groups: 0

Topological Properties
Globularity: 0.0680277	Sterimol/B1: 3.06774	Sterimol/B2: 3.50443	Sterimol/B3: 3.54539
Sterimol/B4: 4.04419	Sterimol/L: 13.4349

Surface and Volume Properties
Accessible surface: 414.795	Positive charged surface: 290.889	Negative charged surface: 123.907	Volume: 197.75
Hydrophobic surface: 334.102	Hydrophilic surface: 80.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02553264
OAKWOOD-ZINC04313167