MMsINC Database Search


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MMsINC code: MMs02928901

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C(NCCC)c1n(ncc1NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C16H20N4O2/c1-4-9-17-16(22)14-13(10-18-20(14)3)19-15(21)12-7-5-11(2)6-8-12/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)=48.9442 kcal/mol

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

Topological Properties
Globularity: 0.0315437	Sterimol/B1: 2.1196	Sterimol/B2: 2.68305	Sterimol/B3: 4.01575
Sterimol/B4: 9.37464	Sterimol/L: 15.8911

Surface and Volume Properties
Accessible surface: 590.595	Positive charged surface: 400.98	Negative charged surface: 189.614	Volume: 296.75
Hydrophobic surface: 472.007	Hydrophilic surface: 118.588

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.