MMsINC Database Search


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MMsINC code: MMs01745048

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CC(C2)C)C)c2c1cccc2

InChI:

InChI=1/C17H20N4/c1-11-7-12(2)9-21(8-11)17-16-15(18-10-19-17)13-5-3-4-6-14(13)20-16/h3-6,10-12,20H,7-9H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6709 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.78948	SlogP: 3.5934	Reactive groups: 0

Topological Properties
Globularity: 0.0418423	Sterimol/B1: 2.18007	Sterimol/B2: 2.29135	Sterimol/B3: 3.99196
Sterimol/B4: 8.18725	Sterimol/L: 15.592

Surface and Volume Properties
Accessible surface: 511.045	Positive charged surface: 355.788	Negative charged surface: 149.857	Volume: 281.875
Hydrophobic surface: 393.775	Hydrophilic surface: 117.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.