MMsINC Database Search


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MMsINC code: MMs02815280

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)CCc1ccncc1)-c1ncccc1)CC

InChI:

InChI=1/C22H20N4O2/c1-2-28-22(27)17-6-7-20-19(15-17)25-21(18-5-3-4-11-24-18)26(20)14-10-16-8-12-23-13-9-16/h3-9,11-13,15H,2,10,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9318 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.37508	SlogP: 4.17907	Reactive groups: 0

Topological Properties
Globularity: 0.0141561	Sterimol/B1: 2.69465	Sterimol/B2: 2.85612	Sterimol/B3: 5.88349
Sterimol/B4: 8.03908	Sterimol/L: 18.3216

Surface and Volume Properties
Accessible surface: 648.73	Positive charged surface: 433.901	Negative charged surface: 214.829	Volume: 363.75
Hydrophobic surface: 546.261	Hydrophilic surface: 102.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.