MMsINC Database Search


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MMsINC code: MMs03695327

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1509 kcal/mol

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

Topological Properties
Globularity: 0.0620269	Sterimol/B1: 2.34512	Sterimol/B2: 3.02665	Sterimol/B3: 4.51586
Sterimol/B4: 8.6234	Sterimol/L: 18.1201

Surface and Volume Properties
Accessible surface: 632.667	Positive charged surface: 362.29	Negative charged surface: 264.263	Volume: 348.375
Hydrophobic surface: 471.539	Hydrophilic surface: 161.128

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.