MMsINC Database Search


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MMsINC code: MMs01035142

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

o1c2cc(n(c2c2c1cccc2)C)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H22N2O4/c1-3-25-20(24)13-8-10-22(11-9-13)19(23)15-12-17-18(21(15)2)14-6-4-5-7-16(14)26-17/h4-7,12-13H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1187 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.22022	SlogP: 3.699	Reactive groups: 0

Topological Properties
Globularity: 0.0610151	Sterimol/B1: 2.16072	Sterimol/B2: 3.006	Sterimol/B3: 4.1967
Sterimol/B4: 7.95973	Sterimol/L: 18.3406

Surface and Volume Properties
Accessible surface: 626.55	Positive charged surface: 427.851	Negative charged surface: 198.698	Volume: 340.125
Hydrophobic surface: 526.991	Hydrophilic surface: 99.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.