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MMsINC code: MMs02447997

Type: Ionized
Formula: C₂₂H₃₁N₂O+

SMILES:

O=C(N)C(CC=C(C)C)(CC[NH+](CC)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H30N2O/c1-5-24(4)16-15-22(21(23)25,14-13-17(2)3)20-12-8-10-18-9-6-7-11-19(18)20/h6-13H,5,14-16H2,1-4H3,(H2,23,25)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9051 kcal/mol

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -5.3938	SlogP: 2.8439	Reactive groups: 0

Topological Properties
Globularity: 0.168046	Sterimol/B1: 4.23834	Sterimol/B2: 4.49739	Sterimol/B3: 4.89607
Sterimol/B4: 7.47302	Sterimol/L: 16.2256

Surface and Volume Properties
Accessible surface: 617.354	Positive charged surface: 429.265	Negative charged surface: 185.084	Volume: 376.625
Hydrophobic surface: 480.468	Hydrophilic surface: 136.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02447996
NCID-ZINC05202417