MMsINC Database Search


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MMsINC code: MMs00708284

Type: Neutral
Formula: C₂₅H₂₇NO

SMILES:

O=C(NC(c1ccc(cc1)C)c1ccccc1)C(C(C)C)c1ccccc1

InChI:

InChI=1/C25H27NO/c1-18(2)23(20-10-6-4-7-11-20)25(27)26-24(21-12-8-5-9-13-21)22-16-14-19(3)15-17-22/h4-18,23-24H,1-3H3,(H,26,27)/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.667 kcal/mol

Physical Properties
Molecular Weight: 357.497 g/mol	logS: -6.83441	SlogP: 5.73592	Reactive groups: 0

Topological Properties
Globularity: 0.155943	Sterimol/B1: 2.76747	Sterimol/B2: 3.09944	Sterimol/B3: 5.08734
Sterimol/B4: 10.2134	Sterimol/L: 14.8271

Surface and Volume Properties
Accessible surface: 662.695	Positive charged surface: 394.261	Negative charged surface: 268.434	Volume: 386.875
Hydrophobic surface: 612.199	Hydrophilic surface: 50.496

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.