MMsINC Database Search


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MMsINC code: MMs03860487

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

OCC(NC(=O)c1c2c(ncc1)cccc2)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C21H21N3O3/c1-24(13-15-7-3-2-4-8-15)21(27)19(14-25)23-20(26)17-11-12-22-18-10-6-5-9-16(17)18/h2-12,19,25H,13-14H2,1H3,(H,23,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.012 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -3.75149	SlogP: 2.2505	Reactive groups: 0

Topological Properties
Globularity: 0.121158	Sterimol/B1: 3.49865	Sterimol/B2: 3.81192	Sterimol/B3: 6.05756
Sterimol/B4: 7.40735	Sterimol/L: 17.0591

Surface and Volume Properties
Accessible surface: 623.169	Positive charged surface: 400.46	Negative charged surface: 217.576	Volume: 347.375
Hydrophobic surface: 506.23	Hydrophilic surface: 116.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.