MMsINC Database Search


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MMsINC code: MMs02659585

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C)c1cc(ccc1)C1(CCc2c([nH]c3c2cc(OC)cc3)C1)C

InChI:

InChI=1/C21H23NO2/c1-21(14-5-4-6-15(11-14)23-2)10-9-17-18-12-16(24-3)7-8-19(18)22-20(17)13-21/h4-8,11-12,22H,9-10,13H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.874 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.88173	SlogP: 4.63164	Reactive groups: 0

Topological Properties
Globularity: 0.0370012	Sterimol/B1: 1.97899	Sterimol/B2: 3.72915	Sterimol/B3: 4.73301
Sterimol/B4: 4.77439	Sterimol/L: 19.0983

Surface and Volume Properties
Accessible surface: 581.827	Positive charged surface: 422.58	Negative charged surface: 153.801	Volume: 325.625
Hydrophobic surface: 519.889	Hydrophilic surface: 61.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.