MMsINC Database Search


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MMsINC code: MMs00870862

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O(CCCC)c1cc(ccc1)CN1CCCCC1c1cccnc1

InChI:

InChI=1/C21H28N2O/c1-2-3-14-24-20-10-6-8-18(15-20)17-23-13-5-4-11-21(23)19-9-7-12-22-16-19/h6-10,12,15-16,21H,2-5,11,13-14,17H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4344 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -3.61482	SlogP: 5.3496	Reactive groups: 0

Topological Properties
Globularity: 0.0506008	Sterimol/B1: 3.03281	Sterimol/B2: 4.01857	Sterimol/B3: 4.82578
Sterimol/B4: 5.71783	Sterimol/L: 18.7947

Surface and Volume Properties
Accessible surface: 624.291	Positive charged surface: 460.762	Negative charged surface: 163.529	Volume: 349.5
Hydrophobic surface: 574.993	Hydrophilic surface: 49.298

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00870863
CHEMDIV-ZINC02119145