MMsINC Database Search


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MMsINC code: MMs00711667

Type: Neutral
Formula: C₂₆H₂₅NO

SMILES:

OC1(CC(N(C)C(C1)c1ccccc1)c1ccccc1)C#Cc1ccccc1

InChI:

InChI=1/C26H25NO/c1-27-24(22-13-7-3-8-14-22)19-26(28,18-17-21-11-5-2-6-12-21)20-25(27)23-15-9-4-10-16-23/h2-16,24-25,28H,19-20H2,1H3/t24-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=921.074 kcal/mol

Physical Properties
Molecular Weight: 367.492 g/mol	logS: -6.07021	SlogP: 5.16841	Reactive groups: 0

Topological Properties
Globularity: 0.21085	Sterimol/B1: 2.15754	Sterimol/B2: 3.50809	Sterimol/B3: 6.79367
Sterimol/B4: 7.06732	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 582.542	Positive charged surface: 361.866	Negative charged surface: 220.676	Volume: 359.375
Hydrophobic surface: 535.325	Hydrophilic surface: 47.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.