MMsINC Database Search


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MMsINC code: MMs00395476

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

O=C(NC1CC2[NH2+]C(C1)CC2)c1ccccc1

InChI:

InChI=1/C14H18N2O/c17-14(10-4-2-1-3-5-10)16-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2,(H,16,17)/p+1/t11-,12+,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5327 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -2.37832	SlogP: 0.6732	Reactive groups: 0

Topological Properties
Globularity: 0.107842	Sterimol/B1: 3.31318	Sterimol/B2: 3.74442	Sterimol/B3: 3.81685
Sterimol/B4: 4.89313	Sterimol/L: 13.2737

Surface and Volume Properties
Accessible surface: 449.011	Positive charged surface: 312.288	Negative charged surface: 136.724	Volume: 238.5
Hydrophobic surface: 374.771	Hydrophilic surface: 74.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00395475
ASINEX-ZINC04889961