MMsINC Database Search


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MMsINC code: MMs00458620

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

OC=1c2c3n(c4c(c3ccc2)cccc4)C(=O)C=1C1CCCCC1

InChI:

InChI=1/C21H19NO2/c23-20-16-11-6-10-15-14-9-4-5-12-17(14)22(19(15)16)21(24)18(20)13-7-2-1-3-8-13/h4-6,9-13,23H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1085 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -6.59609	SlogP: 5.2977	Reactive groups: 0

Topological Properties
Globularity: 0.0613755	Sterimol/B1: 3.24212	Sterimol/B2: 3.62253	Sterimol/B3: 3.62709
Sterimol/B4: 8.40044	Sterimol/L: 14.4877

Surface and Volume Properties
Accessible surface: 530.908	Positive charged surface: 322.713	Negative charged surface: 197.338	Volume: 309.625
Hydrophobic surface: 483.546	Hydrophilic surface: 47.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.