MMsINC Database Search


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MMsINC code: MMs01197704

Type: Neutral
Formula: C₂₄H₃₂N₄O₃

SMILES:

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

InChI:

InChI=1/C24H32N4O3/c1-17(2)13-23(29)28-8-7-21-20(16-28)24(27-9-11-31-12-10-27)26-22(25-21)15-18-5-4-6-19(14-18)30-3/h4-6,14,17H,7-13,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.954 kcal/mol

Physical Properties
Molecular Weight: 424.545 g/mol	logS: -4.11952	SlogP: 3.10974	Reactive groups: 0

Topological Properties
Globularity: 0.0751171	Sterimol/B1: 3.93205	Sterimol/B2: 4.16096	Sterimol/B3: 4.20314
Sterimol/B4: 8.62886	Sterimol/L: 19.7499

Surface and Volume Properties
Accessible surface: 739.019	Positive charged surface: 586.34	Negative charged surface: 152.679	Volume: 423.375
Hydrophobic surface: 626.902	Hydrophilic surface: 112.117

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.