MMsINC Database Search


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MMsINC code: MMs02842851

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O(CC)c1c2c(cccc2)c(cc1)C(N(C(CC)C)C(CC)C)=N

InChI:

InChI=1/C21H30N2O/c1-6-15(4)23(16(5)7-2)21(22)19-13-14-20(24-8-3)18-12-10-9-11-17(18)19/h9-16,22H,6-8H2,1-5H3/b22-21-/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.777 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -5.59363	SlogP: 5.46287	Reactive groups: 0

Topological Properties
Globularity: 0.151034	Sterimol/B1: 3.43878	Sterimol/B2: 4.0717	Sterimol/B3: 5.45947
Sterimol/B4: 6.71634	Sterimol/L: 15.2255

Surface and Volume Properties
Accessible surface: 573.806	Positive charged surface: 376.236	Negative charged surface: 191.159	Volume: 353.125
Hydrophobic surface: 458.249	Hydrophilic surface: 115.557

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.