MMsINC Database Search


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MMsINC code: MMs02928927

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C(Nc1cnn(C)c1C(=O)NCCC)c1ccccc1C

InChI:

InChI=1/C16H20N4O2/c1-4-9-17-16(22)14-13(10-18-20(14)3)19-15(21)12-8-6-5-7-11(12)2/h5-8,10H,4,9H2,1-3H3,(H,17,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5203 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -2.98687	SlogP: 2.47982	Reactive groups: 0

Topological Properties
Globularity: 0.0347912	Sterimol/B1: 2.44808	Sterimol/B2: 2.64265	Sterimol/B3: 4.10367
Sterimol/B4: 8.94674	Sterimol/L: 15.5265

Surface and Volume Properties
Accessible surface: 575.814	Positive charged surface: 397.658	Negative charged surface: 178.156	Volume: 295.125
Hydrophobic surface: 471.234	Hydrophilic surface: 104.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.