MMsINC Database Search


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MMsINC code: MMs02797343

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C)CC)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C19H24N4O/c1-3-15-8-4-7-14(2)17(15)22-18(24)16-9-5-12-23(13-16)19-20-10-6-11-21-19/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6426 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.95834	SlogP: 3.20249	Reactive groups: 0

Topological Properties
Globularity: 0.111892	Sterimol/B1: 2.61715	Sterimol/B2: 2.91599	Sterimol/B3: 4.85766
Sterimol/B4: 7.24008	Sterimol/L: 15.9501

Surface and Volume Properties
Accessible surface: 581.531	Positive charged surface: 422.082	Negative charged surface: 159.449	Volume: 330.75
Hydrophobic surface: 512.892	Hydrophilic surface: 68.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.