MMsINC Database Search


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MMsINC code: MMs02815741

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

O=C(CC[NH+](C)C)c1cc2n(c3c(c2cc1)cccc3)C

InChI:

InChI=1/C18H20N2O/c1-19(2)11-10-18(21)13-8-9-15-14-6-4-5-7-16(14)20(3)17(15)12-13/h4-9,12H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7773 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.4758	SlogP: 2.408	Reactive groups: 0

Topological Properties
Globularity: 0.0176973	Sterimol/B1: 1.969	Sterimol/B2: 3.12246	Sterimol/B3: 3.12973
Sterimol/B4: 7.22802	Sterimol/L: 18.0121

Surface and Volume Properties
Accessible surface: 552.301	Positive charged surface: 392.446	Negative charged surface: 148.46	Volume: 300.125
Hydrophobic surface: 462.374	Hydrophilic surface: 89.927

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:

MMs02815740
PUBCHEM-ZINC01594865