MMsINC Database Search


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MMsINC code: MMs00524335

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1-n1cc2N(C)C(=O)N(C)C(=O)c2c1-c1ccccc1

InChI:

InChI=1/C22H21N3O3/c1-4-28-18-13-9-8-12-16(18)25-14-17-19(20(25)15-10-6-5-7-11-15)21(26)24(3)22(27)23(17)2/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0673 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.65978	SlogP: 4.1848	Reactive groups: 0

Topological Properties
Globularity: 0.262078	Sterimol/B1: 2.14585	Sterimol/B2: 4.75232	Sterimol/B3: 6.238
Sterimol/B4: 8.03226	Sterimol/L: 13.8595

Surface and Volume Properties
Accessible surface: 612.1	Positive charged surface: 428.25	Negative charged surface: 183.85	Volume: 362.125
Hydrophobic surface: 515.788	Hydrophilic surface: 96.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.