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MMsINC code: MMs01428189

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(NNC(=O)CN1CCN(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N4O2/c25-19(21-22-20(26)18-9-5-2-6-10-18)16-24-13-11-23(12-14-24)15-17-7-3-1-4-8-17/h1-10H,11-16H2,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.057 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.52802	SlogP: 1.5318	Reactive groups: 0

Topological Properties
Globularity: 0.0375496	Sterimol/B1: 2.65378	Sterimol/B2: 2.69061	Sterimol/B3: 4.64726
Sterimol/B4: 7.96348	Sterimol/L: 19.8878

Surface and Volume Properties
Accessible surface: 650.093	Positive charged surface: 425.032	Negative charged surface: 225.061	Volume: 351.25
Hydrophobic surface: 544.94	Hydrophilic surface: 105.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01428190
ENAMINE-ZINC03414780