MMsINC Database Search


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MMsINC code: MMs02441525

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OC(C1CN(C(C)(C)C)C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c1-20(2,3)21-14-17(18(21)15-10-6-4-7-11-15)19(22)16-12-8-5-9-13-16/h4-13,17-19,22H,14H2,1-3H3/t17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=348.586 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.02849	SlogP: 4.3826	Reactive groups: 0

Topological Properties
Globularity: 0.254373	Sterimol/B1: 3.09939	Sterimol/B2: 4.56845	Sterimol/B3: 5.3114
Sterimol/B4: 5.76882	Sterimol/L: 12.8922

Surface and Volume Properties
Accessible surface: 512.17	Positive charged surface: 274.614	Negative charged surface: 191.242	Volume: 304.25
Hydrophobic surface: 427.724	Hydrophilic surface: 84.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.