MMsINC Database Search


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MMsINC code: MMs00079533

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CC(O)CN1CCC(CC1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H25NO2/c1-15-8-10-20(11-9-15)13-18(21)14-22-19-7-6-16-4-2-3-5-17(16)12-19/h2-7,12,15,18,21H,8-11,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1813 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.27786	SlogP: 3.3114	Reactive groups: 0

Topological Properties
Globularity: 0.0269597	Sterimol/B1: 3.19488	Sterimol/B2: 3.30468	Sterimol/B3: 3.7851
Sterimol/B4: 4.9208	Sterimol/L: 19.9031

Surface and Volume Properties
Accessible surface: 592.557	Positive charged surface: 405.148	Negative charged surface: 175.442	Volume: 313
Hydrophobic surface: 522.143	Hydrophilic surface: 70.414

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

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Ions/Tautomers related molecules

MMs00079534
ASINEX-ZINC00127557