MMsINC Database Search


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MMsINC code: MMs01073681

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C1c2c(n(c3c2cccc3)C)CCC1C[NH+](CC)CC

InChI:

InChI=1/C18H24N2O/c1-4-20(5-2)12-13-10-11-16-17(18(13)21)14-8-6-7-9-15(14)19(16)3/h6-9,13H,4-5,10-12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4619 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -2.69666	SlogP: 2.20727	Reactive groups: 0

Topological Properties
Globularity: 0.126199	Sterimol/B1: 2.48596	Sterimol/B2: 4.87863	Sterimol/B3: 5.83536
Sterimol/B4: 6.34476	Sterimol/L: 13.5515

Surface and Volume Properties
Accessible surface: 543.96	Positive charged surface: 401.47	Negative charged surface: 137.321	Volume: 304.375
Hydrophobic surface: 475.021	Hydrophilic surface: 68.939

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs01073680
CHEMSTAR-ZINC00198405