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MMsINC code: MMs03186553

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(C)c1ccc(NC(=O)C2CCN(CC2)c2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C20H24N4O2/c1-13-12-14(2)22-20(21-13)24-10-8-17(9-11-24)19(26)23-18-6-4-16(5-7-18)15(3)25/h4-7,12,17H,8-11H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3131 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.06123	SlogP: 3.15114	Reactive groups: 0

Topological Properties
Globularity: 0.0456794	Sterimol/B1: 2.33863	Sterimol/B2: 3.78232	Sterimol/B3: 4.2198
Sterimol/B4: 7.21127	Sterimol/L: 19.7432

Surface and Volume Properties
Accessible surface: 651.38	Positive charged surface: 438.177	Negative charged surface: 213.203	Volume: 347.625
Hydrophobic surface: 548.667	Hydrophilic surface: 102.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.