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PUBCHEM-ZINC01999688

MMsINC code: MMs02842026

Type: Ionized
Formula: C₂₃H₃₂NO+

SMILES:

O(C(c1ccc(cc1)C1CCCCC1)c1ccccc1)CC[NH+](C)C

InChI:

InChI=1/C23H31NO/c1-24(2)17-18-25-23(21-11-7-4-8-12-21)22-15-13-20(14-16-22)19-9-5-3-6-10-19/h4,7-8,11-16,19,23H,3,5-6,9-10,17-18H2,1-2H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4877 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.515 g/mol	logS: -6.09046	SlogP: 4.0803	Reactive groups: 0

Topological Properties
Globularity: 0.100143	Sterimol/B1: 3.73629	Sterimol/B2: 4.32111	Sterimol/B3: 4.83547
Sterimol/B4: 6.73855	Sterimol/L: 17.1518

Surface and Volume Properties
Accessible surface: 649.894	Positive charged surface: 517.743	Negative charged surface: 132.151	Volume: 380
Hydrophobic surface: 603.341	Hydrophilic surface: 46.553

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

search links for this molecule:

Parent related molecule:

MMs02842025
PUBCHEM-ZINC01999688