MMsINC Database Search


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MMsINC code: MMs01047584

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NCCC=1CCCCC=1)CCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H28N2O/c1-2-23-16-18(19-10-6-7-11-20(19)23)12-13-21(24)22-15-14-17-8-4-3-5-9-17/h6-8,10-11,16H,2-5,9,12-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9441 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.95287	SlogP: 4.86687	Reactive groups: 0

Topological Properties
Globularity: 0.0251663	Sterimol/B1: 2.12897	Sterimol/B2: 2.93287	Sterimol/B3: 3.7049
Sterimol/B4: 7.78524	Sterimol/L: 20.08

Surface and Volume Properties
Accessible surface: 648.679	Positive charged surface: 465.943	Negative charged surface: 179.012	Volume: 349.5
Hydrophobic surface: 556.769	Hydrophilic surface: 91.91

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.