MMsINC Database Search


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MMsINC code: MMs00075041

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+]1CCCC1)C

InChI:

InChI=1/C16H20N2O/c1-11-5-6-15-13(9-11)16(19)14(12(2)17-15)10-18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6573 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.79822	SlogP: 2.00234	Reactive groups: 0

Topological Properties
Globularity: 0.0694666	Sterimol/B1: 2.53308	Sterimol/B2: 3.1065	Sterimol/B3: 3.53756
Sterimol/B4: 7.10165	Sterimol/L: 15.1274

Surface and Volume Properties
Accessible surface: 502.302	Positive charged surface: 365.561	Negative charged surface: 131.699	Volume: 271
Hydrophobic surface: 436.918	Hydrophilic surface: 65.384

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:

MMs00075040
ASINEX-ZINC00101548