MMsINC Database Search


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MMsINC code: MMs03258846

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1[nH]c2c(n1)cccc2)CCC

InChI:

InChI=1/C20H18N4O3/c1-2-11-24-15-10-6-3-7-12(15)17(25)16(19(24)27)18(26)23-20-21-13-8-4-5-9-14(13)22-20/h3-10,27H,2,11H2,1H3,(H2,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4396 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -5.55834	SlogP: 3.3839	Reactive groups: 1

Topological Properties
Globularity: 0.0429371	Sterimol/B1: 2.06632	Sterimol/B2: 3.65297	Sterimol/B3: 3.6824
Sterimol/B4: 9.22035	Sterimol/L: 17.9115

Surface and Volume Properties
Accessible surface: 610.714	Positive charged surface: 357.714	Negative charged surface: 253	Volume: 334.375
Hydrophobic surface: 427.247	Hydrophilic surface: 183.467

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.