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NCID-ZINC05568134

MMsINC code: MMs02476337

Type: Ionized
Formula: C₂₄H₂₄NO₂+

SMILES:

OC1c2c(ccc3CC[NH+](Cc23)Cc2ccccc2)C(O)c2c1cccc2

InChI:

InChI=1/C24H23NO2/c26-23-18-8-4-5-9-19(18)24(27)22-20(23)11-10-17-12-13-25(15-21(17)22)14-16-6-2-1-3-7-16/h1-11,23-24,26-27H,12-15H2/p+1/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.339 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.461 g/mol	logS: -4.61605	SlogP: 3.02837	Reactive groups: 0

Topological Properties
Globularity: 0.0631413	Sterimol/B1: 3.54767	Sterimol/B2: 4.18613	Sterimol/B3: 4.44859
Sterimol/B4: 5.97658	Sterimol/L: 18.6033

Surface and Volume Properties
Accessible surface: 617.896	Positive charged surface: 388.937	Negative charged surface: 228.959	Volume: 364.625
Hydrophobic surface: 537.904	Hydrophilic surface: 79.992

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

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:

MMs02476336
NCID-ZINC05568134