MMsINC Database Search


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MMsINC code: MMs01820958

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C1N(C)C2(N(C(C)C)C(=O)NC2(N1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N4O2/c1-15(2)25-18(26)22-20(16-11-7-5-8-12-16)21(25,17-13-9-6-10-14-17)24(4)19(27)23(20)3/h5-15H,1-4H3,(H,22,26)/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3617 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.89997	SlogP: 3.7462	Reactive groups: 0

Topological Properties
Globularity: 0.428154	Sterimol/B1: 4.03956	Sterimol/B2: 5.23993	Sterimol/B3: 5.37663
Sterimol/B4: 6.20846	Sterimol/L: 13.2134

Surface and Volume Properties
Accessible surface: 550.55	Positive charged surface: 372.704	Negative charged surface: 177.847	Volume: 355
Hydrophobic surface: 435.196	Hydrophilic surface: 115.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.