MMsINC Database Search


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MMsINC code: MMs02841389

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O(C)c1c2c(cccc2)c(cc1)C(N(CCC)CCC)=N

InChI:

InChI=1/C18H24N2O/c1-4-12-20(13-5-2)18(19)16-10-11-17(21-3)15-9-7-6-8-14(15)16/h6-11,19H,4-5,12-13H2,1-3H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7631 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.612	SlogP: 4.29577	Reactive groups: 0

Topological Properties
Globularity: 0.239142	Sterimol/B1: 2.18016	Sterimol/B2: 2.55181	Sterimol/B3: 7.32931
Sterimol/B4: 7.67443	Sterimol/L: 15.2902

Surface and Volume Properties
Accessible surface: 550.607	Positive charged surface: 393.596	Negative charged surface: 151.359	Volume: 305.625
Hydrophobic surface: 455.896	Hydrophilic surface: 94.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.