MMsINC Database Search


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MMsINC code: MMs00858685

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1N1CCCC1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N4/c1-17-9-11-19(12-10-17)27-15-20(18-7-3-2-4-8-18)21-22(24-16-25-23(21)27)26-13-5-6-14-26/h2-4,7-12,15-16H,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.278 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -7.22392	SlogP: 4.99612	Reactive groups: 0

Topological Properties
Globularity: 0.0595999	Sterimol/B1: 3.27571	Sterimol/B2: 3.6459	Sterimol/B3: 5.721
Sterimol/B4: 5.79322	Sterimol/L: 16.4372

Surface and Volume Properties
Accessible surface: 613.82	Positive charged surface: 416.277	Negative charged surface: 194.303	Volume: 360.625
Hydrophobic surface: 545.349	Hydrophilic surface: 68.471

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.