MMsINC Database Search


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MMsINC code: MMs00407104

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O(CC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C18H22N2O/c1-3-20-17-7-5-4-6-15(17)16-12-14(8-9-18(16)20)13-19-10-11-21-2/h4-9,12,19H,3,10-11,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5358 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -3.60143	SlogP: 3.057	Reactive groups: 0

Topological Properties
Globularity: 0.105612	Sterimol/B1: 2.37857	Sterimol/B2: 2.81865	Sterimol/B3: 5.71127
Sterimol/B4: 7.79727	Sterimol/L: 14.7519

Surface and Volume Properties
Accessible surface: 573.95	Positive charged surface: 418.765	Negative charged surface: 143.415	Volume: 304.5
Hydrophobic surface: 520.747	Hydrophilic surface: 53.203

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:

MMs00407103
ASINEX-ZINC04942803