MMsINC Database Search


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MMsINC code: MMs01877039

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ncccc1

InChI:

InChI=1/C21H23N3O4/c1-23(2)11-12-24-18(16-9-4-5-10-22-16)17(20(26)21(24)27)19(25)14-7-6-8-15(13-14)28-3/h4-10,13,18,26H,11-12H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.016 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -2.70565	SlogP: 2.3256	Reactive groups: 1

Topological Properties
Globularity: 0.1051	Sterimol/B1: 3.22733	Sterimol/B2: 5.29445	Sterimol/B3: 5.36511
Sterimol/B4: 5.48225	Sterimol/L: 18.2423

Surface and Volume Properties
Accessible surface: 644.295	Positive charged surface: 466.6	Negative charged surface: 177.694	Volume: 365.25
Hydrophobic surface: 523.349	Hydrophilic surface: 120.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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