MMsINC Database Search


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MMsINC code: MMs02854379

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(CCN(C)C)C1c2cc(ccc2CCc2c1cccc2)C

InChI:

InChI=1/C20H25NO/c1-15-8-9-17-11-10-16-6-4-5-7-18(16)20(19(17)14-15)22-13-12-21(2)3/h4-9,14,20H,10-13H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.675 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.48659	SlogP: 3.85666	Reactive groups: 0

Topological Properties
Globularity: 0.162803	Sterimol/B1: 3.02664	Sterimol/B2: 3.07714	Sterimol/B3: 4.21194
Sterimol/B4: 8.34201	Sterimol/L: 12.5425

Surface and Volume Properties
Accessible surface: 544.117	Positive charged surface: 407.51	Negative charged surface: 136.606	Volume: 318.5
Hydrophobic surface: 540.256	Hydrophilic surface: 3.861

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02854380
PUBCHEM-ZINC02018759