MMsINC Database Search


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MMsINC code: MMs00175074

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(NC(=O)C)cc1)Cc1ccccc1

InChI:

InChI=1/C20H21N3O3/c1-14(24)21-17-7-9-18(10-8-17)22-20(26)16-11-19(25)23(13-16)12-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,21,24)(H,22,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3774 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -3.41814	SlogP: 2.8986	Reactive groups: 0

Topological Properties
Globularity: 0.0357403	Sterimol/B1: 3.19897	Sterimol/B2: 4.02739	Sterimol/B3: 4.11881
Sterimol/B4: 4.57533	Sterimol/L: 20.4479

Surface and Volume Properties
Accessible surface: 629.907	Positive charged surface: 395.102	Negative charged surface: 234.804	Volume: 340.375
Hydrophobic surface: 496.867	Hydrophilic surface: 133.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.