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MMsINC code: MMs01134873

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O(C)c1ccc(cc1)CNCCCCCCNc1ncccc1

InChI:

InChI=1/C19H27N3O/c1-23-18-11-9-17(10-12-18)16-20-13-5-2-3-6-14-21-19-8-4-7-15-22-19/h4,7-12,15,20H,2-3,5-6,13-14,16H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4646 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -2.62676	SlogP: 4.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0219443	Sterimol/B1: 2.58213	Sterimol/B2: 3.01535	Sterimol/B3: 4.47108
Sterimol/B4: 5.80813	Sterimol/L: 23.6211

Surface and Volume Properties
Accessible surface: 670.409	Positive charged surface: 509.534	Negative charged surface: 160.874	Volume: 339.75
Hydrophobic surface: 588.627	Hydrophilic surface: 81.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01134874
COMGENEX-ZINC04379173