MMsINC Database Search


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MMsINC code: MMs02020858

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)C1CCCCC1

InChI:

InChI=1/C20H26N2O/c23-20(15-6-2-1-3-7-15)21-13-14-10-11-19-17(12-14)16-8-4-5-9-18(16)22-19/h10-12,15,22H,1-9,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8743 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -4.76424	SlogP: 4.50954	Reactive groups: 0

Topological Properties
Globularity: 0.070178	Sterimol/B1: 2.74841	Sterimol/B2: 3.60634	Sterimol/B3: 4.68812
Sterimol/B4: 7.08068	Sterimol/L: 17.6486

Surface and Volume Properties
Accessible surface: 598.616	Positive charged surface: 450.986	Negative charged surface: 141.819	Volume: 322.625
Hydrophobic surface: 526.897	Hydrophilic surface: 71.719

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

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Ions/Tautomers related molecules: no related molecules available.