MMsINC Database Search


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MMsINC code: MMs03211485

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)NCCN2C(=O)C=CC2=O)C1=O

InChI:

InChI=1/C20H21N3O5/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/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6956 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.64354	SlogP: 0.8764	Reactive groups: 1

Topological Properties
Globularity: 0.0245651	Sterimol/B1: 2.9746	Sterimol/B2: 3.21358	Sterimol/B3: 4.69993
Sterimol/B4: 6.49841	Sterimol/L: 20.6687

Surface and Volume Properties
Accessible surface: 649.633	Positive charged surface: 383.439	Negative charged surface: 266.194	Volume: 357
Hydrophobic surface: 412.852	Hydrophilic surface: 236.781

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.