MMsINC Database Search


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MMsINC code: MMs01150984

Type: Neutral
Formula: C₂₄H₃₂N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CCCC)Cc1ccc(OC)cc1

InChI:

InChI=1/C24H32N4O3/c1-3-4-5-23(29)28-11-10-21-20(17-28)24(27-12-14-31-15-13-27)26-22(25-21)16-18-6-8-19(30-2)9-7-18/h6-9H,3-5,10-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.983 kcal/mol

Physical Properties
Molecular Weight: 424.545 g/mol	logS: -4.11952	SlogP: 3.25384	Reactive groups: 0

Topological Properties
Globularity: 0.06754	Sterimol/B1: 3.92391	Sterimol/B2: 4.43522	Sterimol/B3: 4.67666
Sterimol/B4: 7.9874	Sterimol/L: 21.1144

Surface and Volume Properties
Accessible surface: 748.33	Positive charged surface: 596.778	Negative charged surface: 151.552	Volume: 425.25
Hydrophobic surface: 647.11	Hydrophilic surface: 101.22

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.