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MMsINC code: MMs03637109

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O(CCCN(C)C)c1cc2c(cc1OC)CCNC2c1ncccc1

InChI:

InChI=1/C20H27N3O2/c1-23(2)11-6-12-25-19-14-16-15(13-18(19)24-3)8-10-22-20(16)17-7-4-5-9-21-17/h4-5,7,9,13-14,20,22H,6,8,10-12H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.846 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -2.17235	SlogP: 2.75127	Reactive groups: 0

Topological Properties
Globularity: 0.0812849	Sterimol/B1: 3.73174	Sterimol/B2: 4.35488	Sterimol/B3: 6.16531
Sterimol/B4: 7.55195	Sterimol/L: 16.4488

Surface and Volume Properties
Accessible surface: 637.717	Positive charged surface: 532.055	Negative charged surface: 105.662	Volume: 353.5
Hydrophobic surface: 596.643	Hydrophilic surface: 41.074

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

MMs03637110
PUBCHEM-ZINC06247435