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MMsINC code: MMs00999328

Type: Ionized
Formula: C₂₅H₂₉N₂O₂+

SMILES:

OC(C#Cc1ccc(cc1)C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1)(C)C

InChI:

InChI=1/C25H28N2O2/c1-25(2,29)15-14-22-10-12-23(13-11-22)24(28)27-19-17-26(18-20-27)16-6-9-21-7-4-3-5-8-21/h3-13,29H,16-20H2,1-2H3/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3085 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -5.07476	SlogP: 1.86311	Reactive groups: 0

Topological Properties
Globularity: 0.0311605	Sterimol/B1: 3.0642	Sterimol/B2: 3.27283	Sterimol/B3: 4.13937
Sterimol/B4: 9.09213	Sterimol/L: 22.5209

Surface and Volume Properties
Accessible surface: 759.236	Positive charged surface: 505.205	Negative charged surface: 254.031	Volume: 415.125
Hydrophobic surface: 616.961	Hydrophilic surface: 142.275

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

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:

MMs00999327
CHEMDIV-ZINC06720168