MMsINC Database Search


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MMsINC code: MMs03048467

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(CC)c1ccc(cc1)C1Nc2c(C1)cc(cc2)C(CC)C

InChI:

InChI=1/C20H25NO/c1-4-14(3)16-8-11-19-17(12-16)13-20(21-19)15-6-9-18(10-7-15)22-5-2/h6-12,14,20-21H,4-5,13H2,1-3H3/t14-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5285 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -5.53028	SlogP: 5.40357	Reactive groups: 0

Topological Properties
Globularity: 0.0543122	Sterimol/B1: 2.69117	Sterimol/B2: 4.11062	Sterimol/B3: 5.14584
Sterimol/B4: 5.3243	Sterimol/L: 19.0015

Surface and Volume Properties
Accessible surface: 595.564	Positive charged surface: 415.21	Negative charged surface: 180.353	Volume: 318
Hydrophobic surface: 498.767	Hydrophilic surface: 96.797

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.