MMsINC Database Search


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MMsINC code: MMs00966571

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2cc(C)c(cc2)C)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-14-8-11-20(23-13-14)25-21(18-6-4-5-7-19(18)22(25)26)24-17-10-9-15(2)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)=86.5969 kcal/mol

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

Topological Properties
Globularity: 0.0888908	Sterimol/B1: 2.17567	Sterimol/B2: 3.72666	Sterimol/B3: 4.03585
Sterimol/B4: 10.7549	Sterimol/L: 15.6098

Surface and Volume Properties
Accessible surface: 608.145	Positive charged surface: 367.868	Negative charged surface: 240.277	Volume: 345.25
Hydrophobic surface: 545.265	Hydrophilic surface: 62.88

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

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Ions/Tautomers related molecules: no related molecules available.