MMsINC Database Search


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MMsINC code: MMs03829507

Type: Ionized
Formula: C₂₂H₂₃N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ncc(cc1)C

InChI:

InChI=1/C22H22N2O/c1-16-7-10-21(24-14-16)22-20-9-8-19(13-18(20)11-12-23-22)25-15-17-5-3-2-4-6-17/h2-10,13-14,22-23H,11-12,15H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4891 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -3.92629	SlogP: 3.53979	Reactive groups: 0

Topological Properties
Globularity: 0.0795574	Sterimol/B1: 2.4665	Sterimol/B2: 3.20345	Sterimol/B3: 4.88022
Sterimol/B4: 8.83987	Sterimol/L: 18.7789

Surface and Volume Properties
Accessible surface: 632.428	Positive charged surface: 426.709	Negative charged surface: 205.718	Volume: 346.25
Hydrophobic surface: 586.4	Hydrophilic surface: 46.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03829506
PUBCHEM-ZINC06627843