MMsINC Database Search


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MMsINC code: MMs03722320

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O(CCCCCC(=O)NC(C(=O)N)C)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C18H24N4O3/c1-14(18(19)24)21-17(23)5-3-2-4-12-25-16-8-6-15(7-9-16)22-11-10-20-13-22/h6-11,13-14H,2-5,12H2,1H3,(H2,19,24)(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5672 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -3.02292	SlogP: 1.8015	Reactive groups: 0

Topological Properties
Globularity: 0.0120054	Sterimol/B1: 2.17342	Sterimol/B2: 3.90404	Sterimol/B3: 3.98369
Sterimol/B4: 4.48525	Sterimol/L: 23.2086

Surface and Volume Properties
Accessible surface: 662.199	Positive charged surface: 454.788	Negative charged surface: 207.411	Volume: 340
Hydrophobic surface: 455.558	Hydrophilic surface: 206.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.