MMsINC Database Search


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MMsINC code: MMs00113814

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

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

InChI:

InChI=1/C18H20N2O/c21-18(20-13-11-19-12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3508 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.02034	SlogP: 1.2241	Reactive groups: 0

Topological Properties
Globularity: 0.205101	Sterimol/B1: 2.3415	Sterimol/B2: 3.67243	Sterimol/B3: 3.68185
Sterimol/B4: 9.25671	Sterimol/L: 13.1394

Surface and Volume Properties
Accessible surface: 534.427	Positive charged surface: 373.388	Negative charged surface: 161.04	Volume: 296.875
Hydrophobic surface: 456.33	Hydrophilic surface: 78.097

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:

MMs00113813
ASINEX-ZINC00300710