MMsINC Database Search


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MMsINC code: MMs02149772

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C24H27N3O2/c1-3-27(4-2)22-14-10-20(11-15-22)25-24(28)26-21-12-16-23(17-13-21)29-18-19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.695 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -5.65216	SlogP: 6.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0392599	Sterimol/B1: 1.969	Sterimol/B2: 4.26886	Sterimol/B3: 5.7597
Sterimol/B4: 6.1554	Sterimol/L: 22.2315

Surface and Volume Properties
Accessible surface: 729.514	Positive charged surface: 465.844	Negative charged surface: 263.669	Volume: 400.5
Hydrophobic surface: 599.809	Hydrophilic surface: 129.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.