MMsINC Database Search


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MMsINC code: MMs02727452

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(CC)c1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NC1CCCC1

InChI:

InChI=1/C23H24N2O2/c1-2-27-22-14-8-6-12-18(22)21-15-19(17-11-5-7-13-20(17)25-21)23(26)24-16-9-3-4-10-16/h5-8,11-16H,2-4,9-10H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.004 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -5.84824	SlogP: 4.9729	Reactive groups: 0

Topological Properties
Globularity: 0.0316871	Sterimol/B1: 3.28944	Sterimol/B2: 3.73674	Sterimol/B3: 6.51438
Sterimol/B4: 7.13515	Sterimol/L: 17.2571

Surface and Volume Properties
Accessible surface: 641.268	Positive charged surface: 409.033	Negative charged surface: 220.569	Volume: 364.5
Hydrophobic surface: 575.422	Hydrophilic surface: 65.846

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.