MMsINC Database Search


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MMsINC code: MMs00971611

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C22H21N3O3/c1-24-19(21(26)23-13-14-7-6-8-15(11-14)28-3)12-17-20(24)16-9-4-5-10-18(16)25(2)22(17)27/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.23 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.45312	SlogP: 3.8463	Reactive groups: 0

Topological Properties
Globularity: 0.0377101	Sterimol/B1: 3.29237	Sterimol/B2: 4.41734	Sterimol/B3: 4.75109
Sterimol/B4: 6.36101	Sterimol/L: 17.9373

Surface and Volume Properties
Accessible surface: 638.185	Positive charged surface: 418.288	Negative charged surface: 219.897	Volume: 360.75
Hydrophobic surface: 528.572	Hydrophilic surface: 109.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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.