MMsINC Database Search


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MMsINC code: MMs02663599

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(NC1CCCc2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H21NO/c1-13-10-11-16(12-14(13)2)19(21)20-18-9-5-7-15-6-3-4-8-17(15)18/h3-4,6,8,10-12,18H,5,7,9H2,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1593 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.14761	SlogP: 4.20631	Reactive groups: 0

Topological Properties
Globularity: 0.0771831	Sterimol/B1: 2.55789	Sterimol/B2: 3.77893	Sterimol/B3: 4.67104
Sterimol/B4: 5.73038	Sterimol/L: 15.0785

Surface and Volume Properties
Accessible surface: 539.208	Positive charged surface: 330.418	Negative charged surface: 208.79	Volume: 293.5
Hydrophobic surface: 511.058	Hydrophilic surface: 28.15

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.