MMsINC Database Search


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MMsINC code: MMs00650926

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccn1

InChI:

InChI=1/C21H16N4O2/c1-27-15-7-4-6-14(12-15)19-13-17(16-8-2-3-9-18(16)24-19)20(26)25-21-22-10-5-11-23-21/h2-13H,1H3,(H,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7103 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -5.89357	SlogP: 3.9527	Reactive groups: 0

Topological Properties
Globularity: 0.0025801	Sterimol/B1: 2.33869	Sterimol/B2: 2.40825	Sterimol/B3: 4.76738
Sterimol/B4: 8.67392	Sterimol/L: 18.5742

Surface and Volume Properties
Accessible surface: 614.612	Positive charged surface: 398.282	Negative charged surface: 205.234	Volume: 334.25
Hydrophobic surface: 516.581	Hydrophilic surface: 98.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.