MMsINC Database Search


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MMsINC code: MMs02076239

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)CC1=NN=C(NC1=O)NC1CCCC1

InChI:

InChI=1/C16H20N4O2/c1-22-13-8-6-11(7-9-13)10-14-15(21)18-16(20-19-14)17-12-4-2-3-5-12/h6-9,12H,2-5,10H2,1H3,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1114 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.60896	SlogP: 1.61167	Reactive groups: 0

Topological Properties
Globularity: 0.0722292	Sterimol/B1: 2.29223	Sterimol/B2: 3.30622	Sterimol/B3: 4.30361
Sterimol/B4: 8.69049	Sterimol/L: 16.0612

Surface and Volume Properties
Accessible surface: 568.427	Positive charged surface: 410.65	Negative charged surface: 157.778	Volume: 292.125
Hydrophobic surface: 441.202	Hydrophilic surface: 127.225

Pharmacophoric Properties
Hydrogen bond donors: 2	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.