MMsINC Database Search


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MMsINC code: MMs00569212

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O1N=C(CC1CCCCC)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C21H25NO2/c1-2-3-5-10-20-15-21(22-24-20)18-11-13-19(14-12-18)23-16-17-8-6-4-7-9-17/h4,6-9,11-14,20H,2-3,5,10,15-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8051 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.84102	SlogP: 5.6053	Reactive groups: 0

Topological Properties
Globularity: 0.0216392	Sterimol/B1: 2.45288	Sterimol/B2: 3.2335	Sterimol/B3: 3.96411
Sterimol/B4: 4.97879	Sterimol/L: 23.8551

Surface and Volume Properties
Accessible surface: 655.402	Positive charged surface: 424.75	Negative charged surface: 230.651	Volume: 342.75
Hydrophobic surface: 581.375	Hydrophilic surface: 74.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.