MMsINC Database Search


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MMsINC code: MMs01748851

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(ncnc2N2CCC(CC2)C)c2c1cc(cc2)C

InChI:

InChI=1/C17H20N4/c1-11-5-7-21(8-6-11)17-16-15(18-10-19-17)13-4-3-12(2)9-14(13)20-16/h3-4,9-11,20H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2252 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.37508	SlogP: 3.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0276167	Sterimol/B1: 2.41969	Sterimol/B2: 3.02315	Sterimol/B3: 3.27469
Sterimol/B4: 8.11723	Sterimol/L: 16.0219

Surface and Volume Properties
Accessible surface: 526.258	Positive charged surface: 374.989	Negative charged surface: 146.256	Volume: 284.625
Hydrophobic surface: 418.107	Hydrophilic surface: 108.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.