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PUBCHEM-ZINC03703696

MMsINC code: MMs03050095

Type: Ionized
Formula: C₂₂H₂₃N₂O₂+

SMILES:

O(Cc1ccccc1)c1cc2c(cc1OC)CC[NH2+]C2c1cccnc1

InChI:

InChI=1/C22H22N2O2/c1-25-20-12-17-9-11-24-22(18-8-5-10-23-14-18)19(17)13-21(20)26-15-16-6-3-2-4-7-16/h2-8,10,12-14,22,24H,9,11,15H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7489 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -3.66328	SlogP: 3.23997	Reactive groups: 0

Topological Properties
Globularity: 0.0719833	Sterimol/B1: 2.05703	Sterimol/B2: 2.94222	Sterimol/B3: 4.51773
Sterimol/B4: 11.2429	Sterimol/L: 16.1825

Surface and Volume Properties
Accessible surface: 638.423	Positive charged surface: 466.719	Negative charged surface: 171.704	Volume: 354.75
Hydrophobic surface: 573.097	Hydrophilic surface: 65.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03050094
PUBCHEM-ZINC03703696