MMsINC Database Search


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MMsINC code: MMs00842682

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NCCC=1CCCCC=1)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H28N2O/c1-23-16-18(19-11-5-6-12-20(19)23)10-7-13-21(24)22-15-14-17-8-3-2-4-9-17/h5-6,8,11-12,16H,2-4,7,9-10,13-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0693 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.82743	SlogP: 4.86687	Reactive groups: 0

Topological Properties
Globularity: 0.0474636	Sterimol/B1: 2.48854	Sterimol/B2: 2.51653	Sterimol/B3: 5.22563
Sterimol/B4: 7.32662	Sterimol/L: 19.7096

Surface and Volume Properties
Accessible surface: 658.112	Positive charged surface: 482.807	Negative charged surface: 170.555	Volume: 351.375
Hydrophobic surface: 582.486	Hydrophilic surface: 75.626

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.