MMsINC Database Search


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MMsINC code: MMs01621500

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O=C1N(CC=C)C(=O)c2c1cc(cc2)C(=O)NC1CCCCC1

InChI:

InChI=1/C18H20N2O3/c1-2-10-20-17(22)14-9-8-12(11-15(14)18(20)23)16(21)19-13-6-4-3-5-7-13/h2,8-9,11,13H,1,3-7,10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9923 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.04823	SlogP: 2.5311	Reactive groups: 0

Topological Properties
Globularity: 0.0337114	Sterimol/B1: 2.11813	Sterimol/B2: 2.57846	Sterimol/B3: 3.72541
Sterimol/B4: 5.96702	Sterimol/L: 18.5062

Surface and Volume Properties
Accessible surface: 572.927	Positive charged surface: 362.559	Negative charged surface: 210.368	Volume: 302.75
Hydrophobic surface: 403.933	Hydrophilic surface: 168.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.