MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00966538

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(cc(c2)C)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-8-9-20(23-13-14)25-21(18-6-4-5-7-19(18)22(25)26)24-17-11-15(2)10-16(3)12-17/h4-13,21,24H,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1168 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.00424	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.143003	Sterimol/B1: 3.45572	Sterimol/B2: 4.35311	Sterimol/B3: 4.85219
Sterimol/B4: 9.67135	Sterimol/L: 14.766

Surface and Volume Properties
Accessible surface: 611.493	Positive charged surface: 374.237	Negative charged surface: 237.256	Volume: 345.875
Hydrophobic surface: 549.08	Hydrophilic surface: 62.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.