MMsINC Database Search


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MMsINC code: MMs02439978

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O1CC1CCn1c2c(c3c1cccc3)cc1c(ccnc1C)c2C

InChI:

InChI=1/C21H20N2O/c1-13-16-7-9-22-14(2)18(16)11-19-17-5-3-4-6-20(17)23(21(13)19)10-8-15-12-24-15/h3-7,9,11,15H,8,10,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.577 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.00232	SlogP: 5.01484	Reactive groups: 1

Topological Properties
Globularity: 0.0588196	Sterimol/B1: 2.26397	Sterimol/B2: 3.02367	Sterimol/B3: 4.52885
Sterimol/B4: 9.53574	Sterimol/L: 14.9633

Surface and Volume Properties
Accessible surface: 557.174	Positive charged surface: 314.153	Negative charged surface: 221.353	Volume: 318
Hydrophobic surface: 524.249	Hydrophilic surface: 32.925

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.