MMsINC Database Search


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MMsINC code: MMs01741525

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CCC2)C)c2cc(ccc12)C

InChI:

InChI=1/C17H20N4/c1-11-5-6-14-13(8-11)15-16(20-14)17(19-10-18-15)21-7-3-4-12(2)9-21/h5-6,8,10,12,20H,3-4,7,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1254 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.06163	SlogP: 3.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0271769	Sterimol/B1: 3.11676	Sterimol/B2: 3.12113	Sterimol/B3: 4.49093
Sterimol/B4: 5.38881	Sterimol/L: 16.5796

Surface and Volume Properties
Accessible surface: 528.739	Positive charged surface: 373.358	Negative charged surface: 149.753	Volume: 283.75
Hydrophobic surface: 423.105	Hydrophilic surface: 105.634

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

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.