MMsINC Database Search


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MMsINC code: MMs01695264

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

InChI=1/C21H20N4O2/c26-20(24-12-14-25(15-13-24)21-22-10-5-11-23-21)17-6-4-9-19(16-17)27-18-7-2-1-3-8-18/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.993 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.58292	SlogP: 3.2313	Reactive groups: 0

Topological Properties
Globularity: 0.100927	Sterimol/B1: 2.55758	Sterimol/B2: 4.12931	Sterimol/B3: 4.366
Sterimol/B4: 7.79395	Sterimol/L: 17.2341

Surface and Volume Properties
Accessible surface: 627.516	Positive charged surface: 431.61	Negative charged surface: 195.906	Volume: 346.125
Hydrophobic surface: 563.074	Hydrophilic surface: 64.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.