MMsINC Database Search


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MMsINC code: MMs01030664

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O(CCn1c2ncccc2nc1CCC(=O)NC1CCCC1)C

InChI:

InChI=1/C17H24N4O2/c1-23-12-11-21-15(20-14-7-4-10-18-17(14)21)8-9-16(22)19-13-5-2-3-6-13/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7071 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -2.69741	SlogP: 2.33547	Reactive groups: 0

Topological Properties
Globularity: 0.0544028	Sterimol/B1: 2.42549	Sterimol/B2: 3.23333	Sterimol/B3: 3.8628
Sterimol/B4: 10.1613	Sterimol/L: 17.0277

Surface and Volume Properties
Accessible surface: 615.978	Positive charged surface: 486.786	Negative charged surface: 129.192	Volume: 319
Hydrophobic surface: 534.022	Hydrophilic surface: 81.956

Pharmacophoric Properties
Hydrogen bond donors: 1	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.