MMsINC Database Search


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MMsINC code: MMs00770087

Type: Neutral
Formula: C₂₀H₂₄N₄O₄

SMILES:

O(C(=O)C)c1c(OC)cc(cc1OC)\C=N/N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H24N4O4/c1-15(25)28-20-17(26-2)12-16(13-18(20)27-3)14-22-24-10-8-23(9-11-24)19-6-4-5-7-21-19/h4-7,12-14H,8-11H2,1-3H3/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=230.661 kcal/mol

Physical Properties
Molecular Weight: 384.436 g/mol	logS: -2.63662	SlogP: 2.1802	Reactive groups: 0

Topological Properties
Globularity: 0.0932618	Sterimol/B1: 2.21699	Sterimol/B2: 3.49424	Sterimol/B3: 4.31081
Sterimol/B4: 9.32941	Sterimol/L: 17.5316

Surface and Volume Properties
Accessible surface: 640.797	Positive charged surface: 490.491	Negative charged surface: 150.307	Volume: 362.125
Hydrophobic surface: 540.94	Hydrophilic surface: 99.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.