MMsINC Database Search


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MMsINC code: MMs00072610

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

OC1(N(CCc2c3c(ccc2)cccc3)C(=O)c2c1cccc2)C

InChI:

InChI=1/C21H19NO2/c1-21(24)19-12-5-4-11-18(19)20(23)22(21)14-13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,24H,13-14H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6985 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.4353	SlogP: 4.01477	Reactive groups: 0

Topological Properties
Globularity: 0.0376368	Sterimol/B1: 2.38467	Sterimol/B2: 3.19935	Sterimol/B3: 4.14921
Sterimol/B4: 6.6796	Sterimol/L: 16.2874

Surface and Volume Properties
Accessible surface: 552.324	Positive charged surface: 306.344	Negative charged surface: 236.569	Volume: 316.875
Hydrophobic surface: 471.342	Hydrophilic surface: 80.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.