MMsINC Database Search


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MMsINC code: MMs00250953

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(CCc3ccccc3)C(=O)N(C)C)C(=O)Nc2cc1

InChI:

InChI=1/C23H27N3O3/c1-4-29-20-10-11-21-18(15-20)14-19(22(27)24-21)16-26(23(28)25(2)3)13-12-17-8-6-5-7-9-17/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.253 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.23355	SlogP: 3.64707	Reactive groups: 0

Topological Properties
Globularity: 0.0483097	Sterimol/B1: 3.05218	Sterimol/B2: 4.56651	Sterimol/B3: 5.34704
Sterimol/B4: 5.95144	Sterimol/L: 20.3536

Surface and Volume Properties
Accessible surface: 675.794	Positive charged surface: 461.984	Negative charged surface: 213.81	Volume: 392.5
Hydrophobic surface: 565.455	Hydrophilic surface: 110.339

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.