MMsINC Database Search


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MMsINC code: MMs03253191

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1nn(c2c1cccc2)C(CCC=C)(CCC=C)c1ccccc1

InChI:

InChI=1/C21H23N3/c1-3-5-16-21(17-6-4-2,18-12-8-7-9-13-18)24-20-15-11-10-14-19(20)22-23-24/h3-4,7-15H,1-2,5-6,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5186 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -5.23221	SlogP: 5.4188	Reactive groups: 0

Topological Properties
Globularity: 0.305893	Sterimol/B1: 3.57623	Sterimol/B2: 5.90721	Sterimol/B3: 6.09415
Sterimol/B4: 6.49152	Sterimol/L: 14.6874

Surface and Volume Properties
Accessible surface: 580.647	Positive charged surface: 314.193	Negative charged surface: 266.454	Volume: 336.875
Hydrophobic surface: 434.084	Hydrophilic surface: 146.563

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.