MMsINC Database Search


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MMsINC code: MMs01944121

Type: Neutral
Formula: C₁₉H₂₆N₄O₃

SMILES:

O(CC)C(=O)N1CCC(NC(=O)CCn2c3c(nc2C)cccc3)CC1

InChI:

InChI=1/C19H26N4O3/c1-3-26-19(25)22-11-8-15(9-12-22)21-18(24)10-13-23-14(2)20-16-6-4-5-7-17(16)23/h4-7,15H,3,8-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6052 kcal/mol

Physical Properties
Molecular Weight: 358.442 g/mol	logS: -2.76836	SlogP: 2.73832	Reactive groups: 0

Topological Properties
Globularity: 0.0303664	Sterimol/B1: 3.2532	Sterimol/B2: 3.26362	Sterimol/B3: 3.53348
Sterimol/B4: 7.28665	Sterimol/L: 19.9921

Surface and Volume Properties
Accessible surface: 665.101	Positive charged surface: 474.599	Negative charged surface: 190.503	Volume: 352.125
Hydrophobic surface: 542.221	Hydrophilic surface: 122.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.