MMsINC Database Search


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MMsINC code: MMs01173994

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C21H23N3O3/c1-4-12-22-21(25)20-14-19(15-6-5-7-18(13-15)27-3)23-24(20)16-8-10-17(26-2)11-9-16/h5-11,13-14H,4,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0205 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.86276	SlogP: 3.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0261423	Sterimol/B1: 2.57441	Sterimol/B2: 2.86506	Sterimol/B3: 3.29086
Sterimol/B4: 13.4095	Sterimol/L: 16.8456

Surface and Volume Properties
Accessible surface: 678.335	Positive charged surface: 466.216	Negative charged surface: 212.118	Volume: 361.875
Hydrophobic surface: 583.942	Hydrophilic surface: 94.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.