MMsINC Database Search


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MMsINC code: MMs00998989

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1CCCCCC)cccc2

InChI:

InChI=1/C21H26N2O/c1-3-4-5-8-15-23-20-10-7-6-9-19(20)22-21(23)16-17-11-13-18(24-2)14-12-17/h6-7,9-14H,3-5,8,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.946 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.45836	SlogP: 5.48237	Reactive groups: 0

Topological Properties
Globularity: 0.0765221	Sterimol/B1: 2.3276	Sterimol/B2: 3.66722	Sterimol/B3: 3.68178
Sterimol/B4: 10.1525	Sterimol/L: 17.5976

Surface and Volume Properties
Accessible surface: 634.034	Positive charged surface: 441.638	Negative charged surface: 192.396	Volume: 346
Hydrophobic surface: 580.586	Hydrophilic surface: 53.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.