MMsINC Database Search


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MMsINC code: MMs00632010

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O/c1-16-13-20-21(14-17(16)2)24(15-23-20)22(26)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.533 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.41669	SlogP: 5.45954	Reactive groups: 0

Topological Properties
Globularity: 0.0434067	Sterimol/B1: 3.47201	Sterimol/B2: 3.70109	Sterimol/B3: 5.85048
Sterimol/B4: 6.52892	Sterimol/L: 15.666

Surface and Volume Properties
Accessible surface: 580.394	Positive charged surface: 331.617	Negative charged surface: 248.776	Volume: 336.5
Hydrophobic surface: 536.047	Hydrophilic surface: 44.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.