MMsINC Database Search


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MMsINC code: MMs02168613

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(CCNc1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C18H18N2O/c1-21-12-11-19-18-13-17(14-7-3-2-4-8-14)20-16-10-6-5-9-15(16)18/h2-10,13H,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1553 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.3077	SlogP: 3.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0193964	Sterimol/B1: 2.42484	Sterimol/B2: 3.5242	Sterimol/B3: 3.60536
Sterimol/B4: 8.92113	Sterimol/L: 15.4058

Surface and Volume Properties
Accessible surface: 548.061	Positive charged surface: 354.717	Negative charged surface: 183.647	Volume: 286.5
Hydrophobic surface: 510.915	Hydrophilic surface: 37.146

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.