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CHEMDIV-ZINC02907853

MMsINC code: MMs00888841

Type: Ionized
Formula: C₂₅H₃₆NO₂+

SMILES:

O1CC[NH+](CC1)CC(C(O)(CC(C)C)c1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C25H35NO2/c1-4-21-10-12-23(13-11-21)25(27,18-20(2)3)24(22-8-6-5-7-9-22)19-26-14-16-28-17-15-26/h5-13,20,24,27H,4,14-19H2,1-3H3/p+1/t24-,25+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.293 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.568 g/mol	logS: -5.57337	SlogP: 3.49307	Reactive groups: 0

Topological Properties
Globularity: 0.18078	Sterimol/B1: 3.42972	Sterimol/B2: 3.8713	Sterimol/B3: 5.51134
Sterimol/B4: 9.86486	Sterimol/L: 16.1355

Surface and Volume Properties
Accessible surface: 679.55	Positive charged surface: 518.133	Negative charged surface: 161.417	Volume: 423.25
Hydrophobic surface: 584.768	Hydrophilic surface: 94.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00888840
CHEMDIV-ZINC02907853