MMsINC Database Search


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MMsINC code: MMs00267377

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(N(C1CC(Nc2c1cccc2)C)c1ccccc1)CCCC

InChI:

InChI=1/C21H26N2O/c1-3-4-14-21(24)23(17-10-6-5-7-11-17)20-15-16(2)22-19-13-9-8-12-18(19)20/h5-13,16,20,22H,3-4,14-15H2,1-2H3/t16-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2818 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.96273	SlogP: 5.2507	Reactive groups: 0

Topological Properties
Globularity: 0.247864	Sterimol/B1: 2.71005	Sterimol/B2: 3.29991	Sterimol/B3: 5.98465
Sterimol/B4: 9.344	Sterimol/L: 14.5687

Surface and Volume Properties
Accessible surface: 592.825	Positive charged surface: 394.967	Negative charged surface: 197.858	Volume: 339.875
Hydrophobic surface: 515.453	Hydrophilic surface: 77.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.