MMsINC Database Search


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MMsINC code: MMs00415568

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(NCC=C)C1CCN(CC1)c1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C20H24N4O/c1-3-11-21-19(25)17-9-12-24(13-10-17)20-22-15(2)14-18(23-20)16-7-5-4-6-8-16/h3-8,14,17H,1,9-13H2,2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1982 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.50312	SlogP: 2.97062	Reactive groups: 0

Topological Properties
Globularity: 0.0279492	Sterimol/B1: 2.0427	Sterimol/B2: 2.54805	Sterimol/B3: 4.10121
Sterimol/B4: 9.70677	Sterimol/L: 19.3802

Surface and Volume Properties
Accessible surface: 643.141	Positive charged surface: 421.283	Negative charged surface: 216.267	Volume: 343.25
Hydrophobic surface: 511.826	Hydrophilic surface: 131.315

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