MMsINC Database Search


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MMsINC code: MMs01145242

Type: Neutral
Formula: C₂₀H₂₉N₃O₆

SMILES:

O(C)c1ccc(NC(=O)CNC(=O)CN(C(=O)CCCC(OC)=O)CCC)cc1

InChI:

InChI=1/C20H29N3O6/c1-4-12-23(19(26)6-5-7-20(27)29-3)14-18(25)21-13-17(24)22-15-8-10-16(28-2)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3 kcal/mol

Physical Properties
Molecular Weight: 407.467 g/mol	logS: -2.77926	SlogP: 1.3318	Reactive groups: 1

Topological Properties
Globularity: 0.0223422	Sterimol/B1: 2.18882	Sterimol/B2: 3.03035	Sterimol/B3: 3.52798
Sterimol/B4: 10.9383	Sterimol/L: 24.6048

Surface and Volume Properties
Accessible surface: 758.172	Positive charged surface: 561.947	Negative charged surface: 196.225	Volume: 393.625
Hydrophobic surface: 563.047	Hydrophilic surface: 195.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.