MMsINC Database Search


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MMsINC code: MMs01616371

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1=NN(CC(C)C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.315 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.19023	SlogP: 3.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0415962	Sterimol/B1: 2.58824	Sterimol/B2: 2.92166	Sterimol/B3: 3.92075
Sterimol/B4: 10.2242	Sterimol/L: 14.8706

Surface and Volume Properties
Accessible surface: 648.388	Positive charged surface: 426.621	Negative charged surface: 221.767	Volume: 355.75
Hydrophobic surface: 523.876	Hydrophilic surface: 124.512

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.