MMsINC Database Search


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MMsINC code: MMs03233054

Type: Neutral
Formula: C₂₂H₂₁N₃

SMILES:

n1c2c(n(CCCC)c1\N=C\c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C22H21N3/c1-2-3-15-25-21-14-7-6-13-20(21)24-22(25)23-16-18-11-8-10-17-9-4-5-12-19(17)18/h4-14,16H,2-3,15H2,1H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1293 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -7.14715	SlogP: 6.0066	Reactive groups: 0

Topological Properties
Globularity: 0.0530242	Sterimol/B1: 2.1628	Sterimol/B2: 2.52798	Sterimol/B3: 4.52821
Sterimol/B4: 9.88884	Sterimol/L: 15.9627

Surface and Volume Properties
Accessible surface: 593.943	Positive charged surface: 356.02	Negative charged surface: 227.832	Volume: 341.375
Hydrophobic surface: 525.727	Hydrophilic surface: 68.216

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.