MMsINC Database Search


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MMsINC code: MMs01229083

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(NC1CCCc2c1cccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0156 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.67369	SlogP: 3.89789	Reactive groups: 0

Topological Properties
Globularity: 0.0798661	Sterimol/B1: 2.66361	Sterimol/B2: 4.37709	Sterimol/B3: 4.73338
Sterimol/B4: 5.25783	Sterimol/L: 14.9703

Surface and Volume Properties
Accessible surface: 515.76	Positive charged surface: 313.478	Negative charged surface: 202.282	Volume: 276.125
Hydrophobic surface: 486.9	Hydrophilic surface: 28.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.