MMsINC Database Search


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MMsINC code: MMs00263612

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(CCC)c1ccccc1CCN1CCCCC1c1cccnc1

InChI:

InChI=1/C21H28N2O/c1-2-16-24-21-11-4-3-8-18(21)12-15-23-14-6-5-10-20(23)19-9-7-13-22-17-19/h3-4,7-9,11,13,17,20H,2,5-6,10,12,14-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7091 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.16107	SlogP: 4.73557	Reactive groups: 0

Topological Properties
Globularity: 0.150736	Sterimol/B1: 3.23866	Sterimol/B2: 3.3351	Sterimol/B3: 5.17216
Sterimol/B4: 8.65981	Sterimol/L: 14.1172

Surface and Volume Properties
Accessible surface: 616.388	Positive charged surface: 446.65	Negative charged surface: 169.738	Volume: 348.75
Hydrophobic surface: 578.03	Hydrophilic surface: 38.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00263613
ASINEX-ZINC02087513