MMsINC Database Search


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MMsINC code: MMs00904285

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(CCCNC(=O)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C)CC

InChI:

InChI=1/C22H27N3O2/c1-4-17-7-10-19(11-8-17)25-16(3)24-20-15-18(9-12-21(20)25)22(26)23-13-6-14-27-5-2/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2784 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -5.32163	SlogP: 4.05269	Reactive groups: 0

Topological Properties
Globularity: 0.0192397	Sterimol/B1: 2.30232	Sterimol/B2: 2.90281	Sterimol/B3: 3.98649
Sterimol/B4: 9.864	Sterimol/L: 21.4587

Surface and Volume Properties
Accessible surface: 714.841	Positive charged surface: 486.655	Negative charged surface: 228.187	Volume: 377.875
Hydrophobic surface: 591.908	Hydrophilic surface: 122.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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.