MMsINC Database Search


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MMsINC code: MMs03946131

Type: Neutral
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(c1c2c(ccc1)cccc2)c1[n+](C)c([nH]c1)CCC

InChI:

InChI=1/C18H20N2O/c1-3-7-17-19-12-16(20(17)2)18(21)15-11-6-9-13-8-4-5-10-14(13)15/h4-6,8-12,18,21H,3,7H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9506 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.13772	SlogP: 3.48127	Reactive groups: 0

Topological Properties
Globularity: 0.296919	Sterimol/B1: 2.46878	Sterimol/B2: 3.86647	Sterimol/B3: 5.42537
Sterimol/B4: 6.5559	Sterimol/L: 13.0226

Surface and Volume Properties
Accessible surface: 523.547	Positive charged surface: 346.941	Negative charged surface: 168.107	Volume: 290.75
Hydrophobic surface: 398.113	Hydrophilic surface: 125.434

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.