MMsINC Database Search


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MMsINC code: MMs01515202

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(NNC(=O)c1ccc(N)cc1)=C

InChI:

InChI=1/C18H21N3O4/c1-11(20-21-18(22)12-5-7-14(19)8-6-12)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10,20H,1,19H2,2-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.095 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.43	SlogP: 2.1999	Reactive groups: 1

Topological Properties
Globularity: 0.00995917	Sterimol/B1: 2.15112	Sterimol/B2: 2.47504	Sterimol/B3: 3.14439
Sterimol/B4: 9.41466	Sterimol/L: 19.3501

Surface and Volume Properties
Accessible surface: 630.458	Positive charged surface: 445.444	Negative charged surface: 185.014	Volume: 329
Hydrophobic surface: 462.513	Hydrophilic surface: 167.945

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.