MMsINC Database Search


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MMsINC code: MMs00230782

Type: Neutral
Formula: C₂₁H₂₉NO₄

SMILES:

OC1(CC(O)=C(C(=O)C)C(C1C(=O)C)c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C21H29NO4/c1-6-22(7-2)16-10-8-15(9-11-16)19-18(13(3)23)17(25)12-21(5,26)20(19)14(4)24/h8-11,19-20,25-26H,6-7,12H2,1-5H3/t19-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0181 kcal/mol

Physical Properties
Molecular Weight: 359.466 g/mol	logS: -2.65512	SlogP: 3.3774	Reactive groups: 1

Topological Properties
Globularity: 0.149826	Sterimol/B1: 2.61537	Sterimol/B2: 3.35901	Sterimol/B3: 5.43507
Sterimol/B4: 8.01184	Sterimol/L: 14.2282

Surface and Volume Properties
Accessible surface: 602.434	Positive charged surface: 402.38	Negative charged surface: 200.054	Volume: 364.875
Hydrophobic surface: 419.233	Hydrophilic surface: 183.201

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00230783
ASINEX-ZINC01197071