MMsINC Database Search


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MMsINC code: MMs03189927

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

OC(C(N(C(=O)C(Cc1ccccc1)C)C)C)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-15(14-17-10-6-4-7-11-17)20(23)21(3)16(2)19(22)18-12-8-5-9-13-18/h4-13,15-16,19,22H,14H2,1-3H3/t15-,16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9369 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -3.46275	SlogP: 3.54117	Reactive groups: 0

Topological Properties
Globularity: 0.146138	Sterimol/B1: 2.24195	Sterimol/B2: 5.40944	Sterimol/B3: 5.69806
Sterimol/B4: 6.19639	Sterimol/L: 14.0895

Surface and Volume Properties
Accessible surface: 564.17	Positive charged surface: 341.85	Negative charged surface: 222.32	Volume: 328.75
Hydrophobic surface: 485.938	Hydrophilic surface: 78.232

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.