MMsINC Database Search


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MMsINC code: MMs01521829

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccn1)c1ccccc1C

InChI:

InChI=1/C17H20N4O2/c1-14-5-2-3-6-15(14)23-13-16(22)20-9-11-21(12-10-20)17-18-7-4-8-19-17/h2-8H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.596 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.0375	SlogP: 1.51262	Reactive groups: 0

Topological Properties
Globularity: 0.0421431	Sterimol/B1: 2.5416	Sterimol/B2: 2.78828	Sterimol/B3: 4.4815
Sterimol/B4: 6.72379	Sterimol/L: 17.9708

Surface and Volume Properties
Accessible surface: 574.799	Positive charged surface: 422.959	Negative charged surface: 151.84	Volume: 303.5
Hydrophobic surface: 507.895	Hydrophilic surface: 66.904

Pharmacophoric Properties
Hydrogen bond donors: 0	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.