MMsINC Database Search


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MMsINC code: MMs01025003

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC)c1ccc(cc1)CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C21H24N2O4/c1-4-27-15-7-5-14(6-8-15)12-22-13-18-17-10-9-16(26-3)11-19(17)23(2)20(18)21(24)25/h5-11,22H,4,12-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7527 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.62748	SlogP: 4.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0856922	Sterimol/B1: 2.51742	Sterimol/B2: 4.96964	Sterimol/B3: 5.81955
Sterimol/B4: 8.07078	Sterimol/L: 17.7088

Surface and Volume Properties
Accessible surface: 667.849	Positive charged surface: 473.19	Negative charged surface: 189.706	Volume: 362.5
Hydrophobic surface: 526.29	Hydrophilic surface: 141.559

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.