MMsINC Database Search


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MMsINC code: MMs01351326

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(CCCC(=O)N(CCC#N)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H19N3O3/c22-13-7-15-23(16-8-2-1-3-9-16)19(25)12-6-14-24-20(26)17-10-4-5-11-18(17)21(24)27/h1-5,8-11H,6-7,12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.406 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.16815	SlogP: 3.00968	Reactive groups: 0

Topological Properties
Globularity: 0.0732761	Sterimol/B1: 2.24015	Sterimol/B2: 3.82445	Sterimol/B3: 4.31986
Sterimol/B4: 9.4734	Sterimol/L: 17.8359

Surface and Volume Properties
Accessible surface: 645.408	Positive charged surface: 365.192	Negative charged surface: 280.215	Volume: 348.5
Hydrophobic surface: 464.949	Hydrophilic surface: 180.459

Pharmacophoric Properties
Hydrogen bond donors: 0	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.