MMsINC Database Search


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MMsINC code: MMs02720133

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1N(C(=O)CC1Nc1nc2c(n1CC)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C21H22N4O2/c1-3-14-9-11-15(12-10-14)25-19(26)13-17(20(25)27)23-21-22-16-7-5-6-8-18(16)24(21)4-2/h5-12,17H,3-4,13H2,1-2H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3195 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -5.72165	SlogP: 3.62897	Reactive groups: 0

Topological Properties
Globularity: 0.127738	Sterimol/B1: 2.78656	Sterimol/B2: 3.82578	Sterimol/B3: 5.54373
Sterimol/B4: 7.3237	Sterimol/L: 17.5994

Surface and Volume Properties
Accessible surface: 649.056	Positive charged surface: 395.749	Negative charged surface: 253.307	Volume: 355
Hydrophobic surface: 506.304	Hydrophilic surface: 142.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.