MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01378063

Type: Neutral
Formula: C₂₄H₂₇NO₂

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H27NO2/c1-24(2,3)18-11-8-16(9-12-18)15-27-23(26)17-10-13-22-20(14-17)19-6-4-5-7-21(19)25-22/h8-14,25H,4-7,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4532 kcal/mol

Physical Properties
Molecular Weight: 361.485 g/mol	logS: -6.9328	SlogP: 5.96754	Reactive groups: 0

Topological Properties
Globularity: 0.0294654	Sterimol/B1: 2.9008	Sterimol/B2: 3.98101	Sterimol/B3: 4.35761
Sterimol/B4: 4.75765	Sterimol/L: 21.1825

Surface and Volume Properties
Accessible surface: 674.422	Positive charged surface: 453.205	Negative charged surface: 215.757	Volume: 375.375
Hydrophobic surface: 550.323	Hydrophilic surface: 124.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.