MMsINC Database Search


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MMsINC code: MMs03685800

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(Nc1ccccc1CC)N1CCn2c(ccc2)C1c1ccccc1

InChI:

InChI=1/C22H23N3O/c1-2-17-9-6-7-12-19(17)23-22(26)25-16-15-24-14-8-13-20(24)21(25)18-10-4-3-5-11-18/h3-14,21H,2,15-16H2,1H3,(H,23,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8835 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.17268	SlogP: 5.04947	Reactive groups: 0

Topological Properties
Globularity: 0.169556	Sterimol/B1: 2.50678	Sterimol/B2: 4.40176	Sterimol/B3: 6.04562
Sterimol/B4: 7.05786	Sterimol/L: 14.3245

Surface and Volume Properties
Accessible surface: 611.82	Positive charged surface: 368.588	Negative charged surface: 243.232	Volume: 350
Hydrophobic surface: 546.872	Hydrophilic surface: 64.948

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.