MMsINC Database Search


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MMsINC code: MMs02818444

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(C(CCc1ncccc1)CCCC)c1ccccc1

InChI:

InChI=1/C19H23NO/c1-2-3-9-17(13-14-18-12-7-8-15-20-18)19(21)16-10-5-4-6-11-16/h4-8,10-12,15,17H,2-3,9,13-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9327 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.24506	SlogP: 4.70347	Reactive groups: 0

Topological Properties
Globularity: 0.0610438	Sterimol/B1: 2.50292	Sterimol/B2: 3.36307	Sterimol/B3: 3.78934
Sterimol/B4: 8.18209	Sterimol/L: 16.219

Surface and Volume Properties
Accessible surface: 562.657	Positive charged surface: 370.72	Negative charged surface: 191.937	Volume: 303.875
Hydrophobic surface: 506.659	Hydrophilic surface: 55.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.