MMsINC Database Search


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MMsINC code: MMs02313112

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C(=O)c1c(-c2ccc(N(C)C)cc2)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C21H26N2O4/c1-7-26-20(24)17-13(3)22-14(4)18(21(25)27-8-2)19(17)15-9-11-16(12-10-15)23(5)6/h9-12H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.237 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.52519	SlogP: 3.78484	Reactive groups: 0

Topological Properties
Globularity: 0.110922	Sterimol/B1: 3.11555	Sterimol/B2: 4.44638	Sterimol/B3: 6.47373
Sterimol/B4: 7.84427	Sterimol/L: 15.6269

Surface and Volume Properties
Accessible surface: 654.347	Positive charged surface: 478.32	Negative charged surface: 175.192	Volume: 372.5
Hydrophobic surface: 549.287	Hydrophilic surface: 105.06

Pharmacophoric Properties
Hydrogen bond donors: 0	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.