MMsINC Database Search


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MMsINC code: MMs02299299

Type: Neutral
Formula: C₂₆H₂₉NO

SMILES:

O1C(N2CCCCC2)(c2c3c(cccc3ccc2)C1(C)C)c1ccc(cc1)C

InChI:

InChI=1/C26H29NO/c1-19-13-15-21(16-14-19)26(27-17-5-4-6-18-27)23-12-8-10-20-9-7-11-22(24(20)23)25(2,3)28-26/h7-16H,4-6,17-18H2,1-3H3/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.659 kcal/mol

Physical Properties
Molecular Weight: 371.524 g/mol	logS: -7.1056	SlogP: 6.72352	Reactive groups: 0

Topological Properties
Globularity: 0.378486	Sterimol/B1: 2.86639	Sterimol/B2: 3.95327	Sterimol/B3: 6.03744
Sterimol/B4: 8.02865	Sterimol/L: 14.9671

Surface and Volume Properties
Accessible surface: 598.13	Positive charged surface: 386.631	Negative charged surface: 202.926	Volume: 382
Hydrophobic surface: 572.086	Hydrophilic surface: 26.044

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.