MMsINC Database Search


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MMsINC code: MMs01140368

Type: Neutral
Formula: C₂₄H₃₂N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CCCC)Cc1cc(OC)ccc1

InChI:

InChI=1/C24H32N4O3/c1-3-4-8-23(29)28-10-9-21-20(17-28)24(27-11-13-31-14-12-27)26-22(25-21)16-18-6-5-7-19(15-18)30-2/h5-7,15H,3-4,8-14,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.863 kcal/mol

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

Topological Properties
Globularity: 0.0644435	Sterimol/B1: 3.91733	Sterimol/B2: 4.32067	Sterimol/B3: 5.0803
Sterimol/B4: 7.663	Sterimol/L: 21.0502

Surface and Volume Properties
Accessible surface: 747.077	Positive charged surface: 601.148	Negative charged surface: 145.929	Volume: 423.75
Hydrophobic surface: 646.13	Hydrophilic surface: 100.947

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.