MMsINC Database Search


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MMsINC code: MMs03232941

Type: Neutral
Formula: C₂₂H₂₃N₂O+

SMILES:

O=C(NC)c1[n+](C(C)C)c(cc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H22N2O/c1-16(2)24-20(18-12-8-5-9-13-18)14-19(15-21(24)22(25)23-3)17-10-6-4-7-11-17/h4-16H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.494 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -5.77139	SlogP: 4.3441	Reactive groups: 0

Topological Properties
Globularity: 0.0678298	Sterimol/B1: 2.33088	Sterimol/B2: 4.78506	Sterimol/B3: 5.41864
Sterimol/B4: 8.02828	Sterimol/L: 14.5509

Surface and Volume Properties
Accessible surface: 594.116	Positive charged surface: 354.072	Negative charged surface: 226.253	Volume: 337.25
Hydrophobic surface: 531.091	Hydrophilic surface: 63.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.