MMsINC Database Search


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MMsINC code: MMs00674431

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)NCc1ccncc1

InChI:

InChI=1/C20H23N3O3/c1-26-18-4-2-17(3-5-18)20(25)23-12-8-16(9-13-23)19(24)22-14-15-6-10-21-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0667 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -2.46659	SlogP: 2.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0601867	Sterimol/B1: 2.85225	Sterimol/B2: 3.06268	Sterimol/B3: 4.3376
Sterimol/B4: 8.42994	Sterimol/L: 18.113

Surface and Volume Properties
Accessible surface: 639.282	Positive charged surface: 468.786	Negative charged surface: 170.497	Volume: 345.5
Hydrophobic surface: 537.334	Hydrophilic surface: 101.948

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.