MMsINC Database Search


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MMsINC code: MMs01751046

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCCCC3)c2cc1

InChI:

InChI=1/C16H18N4O/c1-21-11-5-6-12-13(9-11)19-15-14(12)17-10-18-16(15)20-7-3-2-4-8-20/h5-6,9-10,19H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1755 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.43632	SlogP: 3.11	Reactive groups: 0

Topological Properties
Globularity: 0.0252391	Sterimol/B1: 3.08377	Sterimol/B2: 3.14054	Sterimol/B3: 3.15632
Sterimol/B4: 6.9797	Sterimol/L: 16.1301

Surface and Volume Properties
Accessible surface: 517.949	Positive charged surface: 394.225	Negative charged surface: 117.745	Volume: 273.625
Hydrophobic surface: 420.183	Hydrophilic surface: 97.766

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.