MMsINC Database Search


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MMsINC code: MMs01743065

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C(=O)C1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1)CC

InChI:

InChI=1/C18H20N4O2/c1-2-24-18(23)12-7-9-22(10-8-12)17-16-15(19-11-20-17)13-5-3-4-6-14(13)21-16/h3-6,11-12,21H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5397 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.67603	SlogP: 2.8906	Reactive groups: 0

Topological Properties
Globularity: 0.0273729	Sterimol/B1: 2.51802	Sterimol/B2: 3.07663	Sterimol/B3: 3.89468
Sterimol/B4: 7.79057	Sterimol/L: 18.0956

Surface and Volume Properties
Accessible surface: 581.961	Positive charged surface: 412.641	Negative charged surface: 163.787	Volume: 309.625
Hydrophobic surface: 437.708	Hydrophilic surface: 144.253

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.