MMsINC Database Search


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MMsINC code: MMs03695360

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(\N=C\c2c3c(n(c2)C(CC)C)cccc3)C(=O)Nc2c1cccc2

InChI:

InChI=1/C21H20N4O2/c1-3-14(2)24-13-15(16-8-5-7-11-19(16)24)12-22-25-20(26)17-9-4-6-10-18(17)23-21(25)27/h4-14H,3H2,1-2H3,(H,23,27)/b22-12+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2381 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.87915	SlogP: 4.7296	Reactive groups: 0

Topological Properties
Globularity: 0.0649607	Sterimol/B1: 2.20968	Sterimol/B2: 2.9829	Sterimol/B3: 4.91311
Sterimol/B4: 8.28242	Sterimol/L: 18.3783

Surface and Volume Properties
Accessible surface: 634.361	Positive charged surface: 367.24	Negative charged surface: 261.189	Volume: 349
Hydrophobic surface: 471.16	Hydrophilic surface: 163.201

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.