MMsINC Database Search


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MMsINC code: MMs00966807

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O=C(NCc1ncccc1)Cn1nc2CCCCCc2c1

InChI:

InChI=1/C16H20N4O/c21-16(18-10-14-7-4-5-9-17-14)12-20-11-13-6-2-1-3-8-15(13)19-20/h4-5,7,9,11H,1-3,6,8,10,12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1467 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -2.15421	SlogP: 2.39614	Reactive groups: 0

Topological Properties
Globularity: 0.0366544	Sterimol/B1: 2.92927	Sterimol/B2: 3.21099	Sterimol/B3: 3.73135
Sterimol/B4: 4.89443	Sterimol/L: 18.3753

Surface and Volume Properties
Accessible surface: 558.472	Positive charged surface: 417.739	Negative charged surface: 140.733	Volume: 285.375
Hydrophobic surface: 464.768	Hydrophilic surface: 93.704

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.