MMsINC Database Search


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MMsINC code: MMs01691750

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

Oc1ccc(cc1)CNC1CCN(C1)Cc1ccccc1

InChI:

InChI=1/C18H22N2O/c21-18-8-6-15(7-9-18)12-19-17-10-11-20(14-17)13-16-4-2-1-3-5-16/h1-9,17,19,21H,10-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9274 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -2.77983	SlogP: 3.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0497663	Sterimol/B1: 2.91746	Sterimol/B2: 3.18891	Sterimol/B3: 4.0708
Sterimol/B4: 4.17887	Sterimol/L: 19.0306

Surface and Volume Properties
Accessible surface: 564.956	Positive charged surface: 381.186	Negative charged surface: 183.77	Volume: 297.875
Hydrophobic surface: 486.94	Hydrophilic surface: 78.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01691751
ENAMINE-ZINC06650916