MMsINC Database Search


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MMsINC code: MMs02304942

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OC(C(CN1CCCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(18-12-6-2-7-13-18)19(17-10-4-1-5-11-17)16-21-14-8-3-9-15-21/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7704 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.51187	SlogP: 4.0852	Reactive groups: 0

Topological Properties
Globularity: 0.175946	Sterimol/B1: 2.49969	Sterimol/B2: 3.41177	Sterimol/B3: 5.06889
Sterimol/B4: 8.11281	Sterimol/L: 14.48

Surface and Volume Properties
Accessible surface: 539.57	Positive charged surface: 378.111	Negative charged surface: 161.46	Volume: 316.5
Hydrophobic surface: 511.537	Hydrophilic surface: 28.033

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

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Ions/Tautomers related molecules

MMs02304943
NCID-ZINC01668860