MMsINC Database Search


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MMsINC code: MMs03178620

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(C)c1ccccc1Cn1c2nc(C)c(NC(=O)C)cc2nc1CCCC

InChI:

InChI=1/C21H26N4O2/c1-5-6-11-20-24-18-12-17(23-15(3)26)14(2)22-21(18)25(20)13-16-9-7-8-10-19(16)27-4/h7-10,12H,5-6,11,13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.223 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -5.24313	SlogP: 4.36399	Reactive groups: 0

Topological Properties
Globularity: 0.104106	Sterimol/B1: 2.60153	Sterimol/B2: 2.76309	Sterimol/B3: 5.13604
Sterimol/B4: 8.41343	Sterimol/L: 16.5064

Surface and Volume Properties
Accessible surface: 613.587	Positive charged surface: 426.191	Negative charged surface: 187.397	Volume: 368.125
Hydrophobic surface: 507.996	Hydrophilic surface: 105.591

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.