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MMsINC code: MMs01388551

Type: Neutral
Formula: C₁₉H₂₉N₃O₃+2

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CC[NH+](CC1)C(C(=O)N1CCCC1)C

InChI:

InChI=1/C19H27N3O3/c1-15(19(23)22-6-2-3-7-22)21-10-8-20(9-11-21)13-16-4-5-17-18(12-16)25-14-24-17/h4-5,12,15H,2-3,6-11,13-14H2,1H3/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.778 kcal/mol

Physical Properties
Molecular Weight: 347.459 g/mol	logS: -2.15555	SlogP: -1.024	Reactive groups: 0

Topological Properties
Globularity: 0.0843001	Sterimol/B1: 2.1884	Sterimol/B2: 3.98448	Sterimol/B3: 5.2767
Sterimol/B4: 6.0866	Sterimol/L: 18.8243

Surface and Volume Properties
Accessible surface: 618.271	Positive charged surface: 491.139	Negative charged surface: 127.132	Volume: 353.625
Hydrophobic surface: 489.508	Hydrophilic surface: 128.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01388553
ENAMINE-ZINC03349358