MMsINC Database Search


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MMsINC code: MMs02842849

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

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

InChI:

InChI=1/C20H28N2O/c1-6-14(3)22(15(4)7-2)20(21)18-12-13-19(23-5)17-11-9-8-10-16(17)18/h8-15,21H,6-7H2,1-5H3/b21-20+/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.932 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -5.26642	SlogP: 5.07277	Reactive groups: 0

Topological Properties
Globularity: 0.219367	Sterimol/B1: 3.2242	Sterimol/B2: 3.91796	Sterimol/B3: 5.79747
Sterimol/B4: 6.49564	Sterimol/L: 14.1411

Surface and Volume Properties
Accessible surface: 543.597	Positive charged surface: 380.764	Negative charged surface: 154.759	Volume: 337.875
Hydrophobic surface: 449.186	Hydrophilic surface: 94.411

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.