MMsINC Database Search


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MMsINC code: MMs00566623

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(=O)NC)cccc3

InChI:

InChI=1/C20H20N4O2/c1-12-17(19(25)21-2)18(13-8-10-14(26-3)11-9-13)24-16-7-5-4-6-15(16)23-20(24)22-12/h4-11,18H,1-3H3,(H,21,25)(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.121 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.8248	SlogP: 3.1753	Reactive groups: 0

Topological Properties
Globularity: 0.249205	Sterimol/B1: 2.4312	Sterimol/B2: 2.55881	Sterimol/B3: 5.38227
Sterimol/B4: 10.7945	Sterimol/L: 14.5659

Surface and Volume Properties
Accessible surface: 584.53	Positive charged surface: 396.808	Negative charged surface: 187.722	Volume: 338
Hydrophobic surface: 481.981	Hydrophilic surface: 102.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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.