MMsINC Database Search


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MMsINC code: MMs03508453

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)/C(=N\NC(=O)CCCC)/C)C1CCCCC1

InChI:

InChI=1/C20H29N3O2/c1-3-4-10-19(24)23-22-15(2)16-11-13-18(14-12-16)21-20(25)17-8-6-5-7-9-17/h11-14,17H,3-10H2,1-2H3,(H,21,25)(H,23,24)/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9447 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -5.37259	SlogP: 4.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0265341	Sterimol/B1: 2.54621	Sterimol/B2: 2.80259	Sterimol/B3: 3.38973
Sterimol/B4: 9.45855	Sterimol/L: 19.8979

Surface and Volume Properties
Accessible surface: 667.534	Positive charged surface: 474.228	Negative charged surface: 193.306	Volume: 357.375
Hydrophobic surface: 554.76	Hydrophilic surface: 112.774

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.