MMsINC Database Search


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MMsINC code: MMs01159589

Type: Neutral
Formula: C₁₉H₂₈N₄O₄

SMILES:

O(C(=O)CNC(=O)Nc1cc(C(=O)NCCC)c(N2CCCC2)cc1)CC

InChI:

InChI=1/C19H28N4O4/c1-3-9-20-18(25)15-12-14(7-8-16(15)23-10-5-6-11-23)22-19(26)21-13-17(24)27-4-2/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,20,25)(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.045 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -3.31847	SlogP: 2.1112	Reactive groups: 1

Topological Properties
Globularity: 0.0281434	Sterimol/B1: 2.52643	Sterimol/B2: 3.37308	Sterimol/B3: 3.53021
Sterimol/B4: 11.8129	Sterimol/L: 19.4435

Surface and Volume Properties
Accessible surface: 711.045	Positive charged surface: 539.802	Negative charged surface: 171.243	Volume: 370.5
Hydrophobic surface: 506.079	Hydrophilic surface: 204.966

Pharmacophoric Properties
Hydrogen bond donors: 3	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.