MMsINC Database Search


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MMsINC code: MMs02299297

Type: Neutral
Formula: C₂₅H₂₇NO

SMILES:

O1C(N2CCCC2)(c2c3c(cccc3ccc2)C1(C)C)c1ccc(cc1)C

InChI:

InChI=1/C25H27NO/c1-18-12-14-20(15-13-18)25(26-16-4-5-17-26)22-11-7-9-19-8-6-10-21(23(19)22)24(2,3)27-25/h6-15H,4-5,16-17H2,1-3H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.855 kcal/mol

Physical Properties
Molecular Weight: 357.497 g/mol	logS: -6.90383	SlogP: 6.33342	Reactive groups: 0

Topological Properties
Globularity: 0.313132	Sterimol/B1: 3.09862	Sterimol/B2: 3.62086	Sterimol/B3: 5.65184
Sterimol/B4: 7.55023	Sterimol/L: 14.8526

Surface and Volume Properties
Accessible surface: 582.323	Positive charged surface: 374.952	Negative charged surface: 199.832	Volume: 364.875
Hydrophobic surface: 550.527	Hydrophilic surface: 31.796

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.