MMsINC Database Search


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MMsINC code: MMs01757721

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(NNC1=NC(Cc2c1ccc1c2cccc1)(C)C)c1cc(N)ccc1

InChI:

InChI=1/C22H22N4O/c1-22(2)13-19-17-9-4-3-6-14(17)10-11-18(19)20(24-22)25-26-21(27)15-7-5-8-16(23)12-15/h3-12H,13,23H2,1-2H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.864 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.11522	SlogP: 3.43787	Reactive groups: 0

Topological Properties
Globularity: 0.0243339	Sterimol/B1: 2.15973	Sterimol/B2: 2.82302	Sterimol/B3: 4.07189
Sterimol/B4: 8.58056	Sterimol/L: 19.29

Surface and Volume Properties
Accessible surface: 634.422	Positive charged surface: 374.183	Negative charged surface: 251.077	Volume: 351.125
Hydrophobic surface: 470.763	Hydrophilic surface: 163.659

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.