MMsINC Database Search


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MMsINC code: MMs00630737

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(Nc1c2CCCCc2ccc1)c1ccc(cc1C)C

InChI:

InChI=1/C19H21NO/c1-13-10-11-16(14(2)12-13)19(21)20-18-9-5-7-15-6-3-4-8-17(15)18/h5,7,9-12H,3-4,6,8H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6593 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.8655	SlogP: 4.43448	Reactive groups: 0

Topological Properties
Globularity: 0.0224525	Sterimol/B1: 2.54719	Sterimol/B2: 3.09267	Sterimol/B3: 3.36446
Sterimol/B4: 6.89081	Sterimol/L: 15.6338

Surface and Volume Properties
Accessible surface: 532.161	Positive charged surface: 343.617	Negative charged surface: 188.543	Volume: 290.125
Hydrophobic surface: 511.561	Hydrophilic surface: 20.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.