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MMsINC code: MMs02485278

Type: Neutral
Formula: C₂₅H₂₅NO₂

SMILES:

O(C(=O)C)C1c2c(CCC1N1CCc3c(C1)cccc3)ccc1c2cccc1

InChI:

InChI=1/C25H25NO2/c1-17(27)28-25-23(26-15-14-18-6-2-3-8-21(18)16-26)13-12-20-11-10-19-7-4-5-9-22(19)24(20)25/h2-11,23,25H,12-16H2,1H3/t23-,25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.739 kcal/mol

Physical Properties
Molecular Weight: 371.48 g/mol	logS: -5.88715	SlogP: 5.17894	Reactive groups: 0

Topological Properties
Globularity: 0.0777775	Sterimol/B1: 2.20953	Sterimol/B2: 2.27134	Sterimol/B3: 6.0327
Sterimol/B4: 7.87167	Sterimol/L: 17.2063

Surface and Volume Properties
Accessible surface: 612.467	Positive charged surface: 369.887	Negative charged surface: 231.643	Volume: 371.25
Hydrophobic surface: 596.212	Hydrophilic surface: 16.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules

MMs02485279
NCID-ZINC05664623