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MMsINC code: MMs03636528

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CC)c1cc(ccc1OC)C(N1CCNCC1)Cc1ncccc1

InChI:

InChI=1/C20H27N3O2/c1-3-25-20-14-16(7-8-19(20)24-2)18(23-12-10-21-11-13-23)15-17-6-4-5-9-22-17/h4-9,14,18,21H,3,10-13,15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.53 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -2.32423	SlogP: 2.77337	Reactive groups: 0

Topological Properties
Globularity: 0.248057	Sterimol/B1: 2.47697	Sterimol/B2: 4.75212	Sterimol/B3: 4.90575
Sterimol/B4: 8.11088	Sterimol/L: 15.0669

Surface and Volume Properties
Accessible surface: 629.527	Positive charged surface: 504.289	Negative charged surface: 125.237	Volume: 350
Hydrophobic surface: 552.176	Hydrophilic surface: 77.351

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

MMs03636529
PUBCHEM-ZINC06246844