MMsINC Database Search


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MMsINC code: MMs02963394

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1ccccc1NC

InChI:

InChI=1/C20H23N3O3/c1-21-16-10-5-6-11-17(16)22-19(24)18-12-7-13-23(18)20(25)26-14-15-8-3-2-4-9-15/h2-6,8-11,18,21H,7,12-14H2,1H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3835 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.84711	SlogP: 3.7344	Reactive groups: 0

Topological Properties
Globularity: 0.041298	Sterimol/B1: 3.30447	Sterimol/B2: 3.69235	Sterimol/B3: 4.88774
Sterimol/B4: 6.33709	Sterimol/L: 18.9872

Surface and Volume Properties
Accessible surface: 650.341	Positive charged surface: 447.819	Negative charged surface: 202.522	Volume: 348
Hydrophobic surface: 580.827	Hydrophilic surface: 69.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.