MMsINC Database Search


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MMsINC code: MMs00261129

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C1CCCCC1

InChI:

InChI=1/C21H24N2O/c1-2-23-19-11-7-6-10-17(19)18-14-16(12-13-20(18)23)22-21(24)15-8-4-3-5-9-15/h6-7,10-15H,2-5,8-9H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5187 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -5.79929	SlogP: 5.5996	Reactive groups: 0

Topological Properties
Globularity: 0.0404546	Sterimol/B1: 2.79549	Sterimol/B2: 2.9171	Sterimol/B3: 4.42421
Sterimol/B4: 8.04423	Sterimol/L: 16.8155

Surface and Volume Properties
Accessible surface: 593.879	Positive charged surface: 392.795	Negative charged surface: 189.103	Volume: 330.25
Hydrophobic surface: 539.15	Hydrophilic surface: 54.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.