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MMsINC code: MMs02604762

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

OC(=O)c1cc2c(nc(cc2NCCCCN2CCCC2)C)cc1

InChI:

InChI=1/C19H25N3O2/c1-14-12-18(20-8-2-3-9-22-10-4-5-11-22)16-13-15(19(23)24)6-7-17(16)21-14/h6-7,12-13H,2-5,8-11H2,1H3,(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6186 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.90648	SlogP: 3.52932	Reactive groups: 0

Topological Properties
Globularity: 0.021084	Sterimol/B1: 1.969	Sterimol/B2: 3.12683	Sterimol/B3: 3.38223
Sterimol/B4: 10.4852	Sterimol/L: 18.154

Surface and Volume Properties
Accessible surface: 635.78	Positive charged surface: 454.307	Negative charged surface: 175.881	Volume: 334.125
Hydrophobic surface: 507.124	Hydrophilic surface: 128.656

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.