MMsINC Database Search


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MMsINC code: MMs01157332

Type: Neutral
Formula: C₂₄H₃₂N₄O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1ccc(cc1)CCCCC)C

InChI:

InChI=1/C24H32N4O2/c1-3-4-5-6-19-7-9-20(10-8-19)24(29)28-12-11-22-21(17-28)23(26-18(2)25-22)27-13-15-30-16-14-27/h7-10H,3-6,11-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.064 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -5.48981	SlogP: 3.81916	Reactive groups: 0

Topological Properties
Globularity: 0.0682738	Sterimol/B1: 3.78069	Sterimol/B2: 3.93553	Sterimol/B3: 5.29209
Sterimol/B4: 6.80495	Sterimol/L: 20.0851

Surface and Volume Properties
Accessible surface: 705.619	Positive charged surface: 536.521	Negative charged surface: 169.098	Volume: 416
Hydrophobic surface: 607.387	Hydrophilic surface: 98.232

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.