MMsINC Database Search


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MMsINC code: MMs00966829

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1N(C(Nc2c(cc(cc2C)C)C)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C22H21N3O/c1-14-11-15(2)20(16(3)12-14)24-21-18-8-4-5-9-19(18)22(26)25(21)17-7-6-10-23-13-17/h4-13,21,24H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.837 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.37953	SlogP: 4.87346	Reactive groups: 0

Topological Properties
Globularity: 0.103872	Sterimol/B1: 2.67815	Sterimol/B2: 3.19657	Sterimol/B3: 4.59952
Sterimol/B4: 8.98144	Sterimol/L: 14.8848

Surface and Volume Properties
Accessible surface: 548.986	Positive charged surface: 334.53	Negative charged surface: 214.456	Volume: 337.875
Hydrophobic surface: 497.5	Hydrophilic surface: 51.486

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.