MMsINC Database Search


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MMsINC code: MMs00667814

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O1CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C24H24N4O2/c1-2-30-20-10-8-19(9-11-20)28-16-21(18-6-4-3-5-7-18)22-23(25-17-26-24(22)28)27-12-14-29-15-13-27/h3-11,16-17H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.553 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -6.86669	SlogP: 4.3228	Reactive groups: 0

Topological Properties
Globularity: 0.0549302	Sterimol/B1: 3.56343	Sterimol/B2: 3.73871	Sterimol/B3: 5.53482
Sterimol/B4: 5.82701	Sterimol/L: 18.7193

Surface and Volume Properties
Accessible surface: 666.789	Positive charged surface: 475.997	Negative charged surface: 187.796	Volume: 393.75
Hydrophobic surface: 558.718	Hydrophilic surface: 108.071

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.