MMsINC Database Search


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MMsINC code: MMs03020340

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)NCCN2C(=O)CCC2=O)C1=O

InChI:

InChI=1/C20H23N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5437 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -3.90156	SlogP: 1.1004	Reactive groups: 0

Topological Properties
Globularity: 0.0236284	Sterimol/B1: 2.97796	Sterimol/B2: 3.21376	Sterimol/B3: 4.70881
Sterimol/B4: 6.49585	Sterimol/L: 20.5334

Surface and Volume Properties
Accessible surface: 664.51	Positive charged surface: 420.947	Negative charged surface: 243.563	Volume: 360
Hydrophobic surface: 427.091	Hydrophilic surface: 237.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.