MMsINC Database Search


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MMsINC code: MMs02088201

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(CC)c1ccccc1C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C23H24N4O2/c1-2-29-21-8-4-3-7-19(21)23(28)24-18-11-9-17(10-12-18)20-13-14-22(26-25-20)27-15-5-6-16-27/h3-4,7-14H,2,5-6,15-16H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.585 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.65337	SlogP: 4.3948	Reactive groups: 0

Topological Properties
Globularity: 0.0170471	Sterimol/B1: 2.20217	Sterimol/B2: 2.94914	Sterimol/B3: 3.80182
Sterimol/B4: 8.76981	Sterimol/L: 21.2018

Surface and Volume Properties
Accessible surface: 690.679	Positive charged surface: 452.27	Negative charged surface: 233.609	Volume: 383.125
Hydrophobic surface: 577.786	Hydrophilic surface: 112.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.