MMsINC Database Search


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MMsINC code: MMs01764494

Type: Neutral
Formula: C₂₂H₂₃N₂O+

SMILES:

OC1([N+](=C2N(C1)C=CC=C2)Cc1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C22H23N2O/c1-2-18-11-13-20(14-12-18)22(25)17-23-15-7-6-10-21(23)24(22)16-19-8-4-3-5-9-19/h3-15,25H,2,16-17H2,1H3/q+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5245 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -5.07594	SlogP: 3.98227	Reactive groups: 0

Topological Properties
Globularity: 0.161519	Sterimol/B1: 2.41635	Sterimol/B2: 4.83704	Sterimol/B3: 5.28681
Sterimol/B4: 7.42668	Sterimol/L: 15.1035

Surface and Volume Properties
Accessible surface: 595.032	Positive charged surface: 385.606	Negative charged surface: 209.426	Volume: 345.125
Hydrophobic surface: 538.126	Hydrophilic surface: 56.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.