MMsINC Database Search


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MMsINC code: MMs00502240

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(cc3c(c2)cccc3)c(Nc2ccc(NC(C)C)cc2)cc1

InChI:

InChI=1/C22H21N3/c1-15(2)24-18-7-9-19(10-8-18)25-21-11-12-23-22-14-17-6-4-3-5-16(17)13-20(21)22/h3-15,24H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.907 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -5.9225	SlogP: 5.9519	Reactive groups: 0

Topological Properties
Globularity: 0.0266059	Sterimol/B1: 2.0228	Sterimol/B2: 4.46377	Sterimol/B3: 4.73465
Sterimol/B4: 5.56782	Sterimol/L: 19.5701

Surface and Volume Properties
Accessible surface: 603.575	Positive charged surface: 369.912	Negative charged surface: 218.278	Volume: 335.75
Hydrophobic surface: 518.044	Hydrophilic surface: 85.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.