MMsINC Database Search


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MMsINC code: MMs01130330

Type: Neutral
Formula: C₂₁H₃₁N₃O₅

SMILES:

O(C(=O)CCC(=O)Nc1cc(C(=O)NCCOC)c(N2CCCCC2)cc1)CC

InChI:

InChI=1/C21H31N3O5/c1-3-29-20(26)10-9-19(25)23-16-7-8-18(24-12-5-4-6-13-24)17(15-16)21(27)22-11-14-28-2/h7-8,15H,3-6,9-14H2,1-2H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.68 kcal/mol

Physical Properties
Molecular Weight: 405.495 g/mol	logS: -3.05652	SlogP: 2.3349	Reactive groups: 1

Topological Properties
Globularity: 0.0368504	Sterimol/B1: 3.38209	Sterimol/B2: 4.14774	Sterimol/B3: 5.14557
Sterimol/B4: 7.73516	Sterimol/L: 21.2597

Surface and Volume Properties
Accessible surface: 744.358	Positive charged surface: 596.32	Negative charged surface: 148.037	Volume: 397.375
Hydrophobic surface: 603.263	Hydrophilic surface: 141.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.