MMsINC Database Search


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MMsINC code: MMs02353314

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

OC1(c2c(CC1c1ccccc1)cccc2)Cc1ncccc1

InChI:

InChI=1/C21H19NO/c23-21(15-18-11-6-7-13-22-18)19-12-5-4-10-17(19)14-20(21)16-8-2-1-3-9-16/h1-13,20,23H,14-15H2/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5814 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -3.76785	SlogP: 4.16324	Reactive groups: 0

Topological Properties
Globularity: 0.209931	Sterimol/B1: 2.59691	Sterimol/B2: 3.25095	Sterimol/B3: 5.55301
Sterimol/B4: 6.82977	Sterimol/L: 14.1722

Surface and Volume Properties
Accessible surface: 531.684	Positive charged surface: 327.255	Negative charged surface: 204.429	Volume: 306.5
Hydrophobic surface: 510.085	Hydrophilic surface: 21.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.