MMsINC Database Search


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MMsINC code: MMs00131946

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1CCCC1CNc1n2C=C(C=Cc2nc1-c1cc(O)c(O)cc1)C

InChI:

InChI=1/C19H21N3O3/c1-12-4-7-17-21-18(13-5-6-15(23)16(24)9-13)19(22(17)11-12)20-10-14-3-2-8-25-14/h4-7,9,11,14,20,23-24H,2-3,8,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.327 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.10669	SlogP: 3.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0580549	Sterimol/B1: 3.16647	Sterimol/B2: 3.36894	Sterimol/B3: 3.59894
Sterimol/B4: 9.47482	Sterimol/L: 14.2371

Surface and Volume Properties
Accessible surface: 596.545	Positive charged surface: 388.917	Negative charged surface: 207.628	Volume: 321.25
Hydrophobic surface: 471.036	Hydrophilic surface: 125.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.