MMsINC Database Search


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MMsINC code: MMs00922093

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O1C2N(c3c(cccc3)C2(CC1)C)Cc1ccccc1

InChI:

InChI=1/C18H19NO/c1-18-11-12-20-17(18)19(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)18/h2-10,17H,11-13H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.352 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -3.71437	SlogP: 3.9773	Reactive groups: 0

Topological Properties
Globularity: 0.145796	Sterimol/B1: 1.969	Sterimol/B2: 4.01416	Sterimol/B3: 5.33885
Sterimol/B4: 6.51646	Sterimol/L: 14.0229

Surface and Volume Properties
Accessible surface: 495.219	Positive charged surface: 322.272	Negative charged surface: 172.947	Volume: 275.25
Hydrophobic surface: 470.079	Hydrophilic surface: 25.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.