MMsINC Database Search


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MMsINC code: MMs00303779

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)CCCC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-2-26-17-11-6-5-10-16(17)22-19(24)13-7-12-18-21-15-9-4-3-8-14(15)20(25)23-18/h3-6,8-11H,2,7,12-13H2,1H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2038 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.53108	SlogP: 3.6677	Reactive groups: 0

Topological Properties
Globularity: 0.0191719	Sterimol/B1: 2.1146	Sterimol/B2: 2.30422	Sterimol/B3: 3.90836
Sterimol/B4: 7.93074	Sterimol/L: 19.3866

Surface and Volume Properties
Accessible surface: 645.771	Positive charged surface: 429.254	Negative charged surface: 216.517	Volume: 340.25
Hydrophobic surface: 499.064	Hydrophilic surface: 146.707

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.