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MMsINC code: MMs02853378

Type: Ionized
Formula: C₂₀H₂₄NO+

SMILES:

Oc1cc2c(C3[NH+](CCCC3C2c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C20H23NO/c1-13-5-7-14(8-6-13)19-17-4-3-11-21(2)20(17)16-10-9-15(22)12-18(16)19/h5-10,12,17,19-20,22H,3-4,11H2,1-2H3/p+1/t17-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4823 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -3.79895	SlogP: 2.90742	Reactive groups: 0

Topological Properties
Globularity: 0.281417	Sterimol/B1: 3.18829	Sterimol/B2: 4.43423	Sterimol/B3: 5.18401
Sterimol/B4: 6.70976	Sterimol/L: 13.3576

Surface and Volume Properties
Accessible surface: 525.076	Positive charged surface: 380.889	Negative charged surface: 144.187	Volume: 312.625
Hydrophobic surface: 452.806	Hydrophilic surface: 72.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02853377
PUBCHEM-ZINC02017650