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MMsINC code: MMs00334249

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C22H24N2O2/c1-17-5-7-18(8-6-17)16-26-21-10-9-19(12-22(21)25-2)13-24-15-20-4-3-11-23-14-20/h3-12,14,24H,13,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2584 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.95333	SlogP: 4.04042	Reactive groups: 0

Topological Properties
Globularity: 0.0807992	Sterimol/B1: 3.42735	Sterimol/B2: 3.95628	Sterimol/B3: 5.55997
Sterimol/B4: 6.33311	Sterimol/L: 20.3217

Surface and Volume Properties
Accessible surface: 690.714	Positive charged surface: 498.884	Negative charged surface: 191.83	Volume: 367.375
Hydrophobic surface: 635.464	Hydrophilic surface: 55.25

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

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:

MMs00334248
ASINEX-ZINC04413475