MMsINC Database Search


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MMsINC code: MMs01320857

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O(c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.758 kcal/mol

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

Topological Properties
Globularity: 0.0458767	Sterimol/B1: 2.54324	Sterimol/B2: 4.62647	Sterimol/B3: 5.08349
Sterimol/B4: 5.13785	Sterimol/L: 19.9386

Surface and Volume Properties
Accessible surface: 628.32	Positive charged surface: 432.144	Negative charged surface: 196.176	Volume: 345
Hydrophobic surface: 561.019	Hydrophilic surface: 67.301

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.