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PUBCHEM-ZINC02187418

MMsINC code: MMs02883364

Type: Ionized
Formula: C₂₄H₃₀NO₃+

SMILES:

o1cccc1CC(Cc1c2c(ccc1)cccc2)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C24H29NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-13,15,21H,3-4,14,16-18H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.396 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.508 g/mol	logS: -5.5713	SlogP: 3.30204	Reactive groups: 0

Topological Properties
Globularity: 0.192274	Sterimol/B1: 3.15134	Sterimol/B2: 3.98047	Sterimol/B3: 6.37999
Sterimol/B4: 6.56377	Sterimol/L: 15.6701

Surface and Volume Properties
Accessible surface: 639.129	Positive charged surface: 420.978	Negative charged surface: 213.302	Volume: 401.625
Hydrophobic surface: 562.368	Hydrophilic surface: 76.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02883363
PUBCHEM-ZINC02187418