MMsINC Database Search


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MMsINC code: MMs00207191

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1CCCC1CNc1n2c(nc1-c1cc(O)c(O)cc1)C=C(C=C2)C

InChI:

InChI=1/C19H21N3O3/c1-12-6-7-22-17(9-12)21-18(13-4-5-15(23)16(24)10-13)19(22)20-11-14-3-2-8-25-14/h4-7,9-10,14,20,23-24H,2-3,8,11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.669 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.42014	SlogP: 3.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0485128	Sterimol/B1: 2.18039	Sterimol/B2: 2.90069	Sterimol/B3: 3.52569
Sterimol/B4: 11.9124	Sterimol/L: 13.8525

Surface and Volume Properties
Accessible surface: 599.743	Positive charged surface: 396.323	Negative charged surface: 203.42	Volume: 322.75
Hydrophobic surface: 474.823	Hydrophilic surface: 124.92

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.