MMsINC Database Search


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MMsINC code: MMs03042677

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

OC(=O)c1cc2c([nH]c(-c3ccc(cc3)C)c2CCCCN)cc1

InChI:

InChI=1/C20H22N2O2/c1-13-5-7-14(8-6-13)19-16(4-2-3-11-21)17-12-15(20(23)24)9-10-18(17)22-19/h5-10,12,22H,2-4,11,21H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3479 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.64321	SlogP: 4.12289	Reactive groups: 0

Topological Properties
Globularity: 0.0765647	Sterimol/B1: 3.43244	Sterimol/B2: 3.443	Sterimol/B3: 3.57152
Sterimol/B4: 9.17031	Sterimol/L: 16.8251

Surface and Volume Properties
Accessible surface: 609.257	Positive charged surface: 398.483	Negative charged surface: 206.028	Volume: 324.75
Hydrophobic surface: 422.758	Hydrophilic surface: 186.499

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.