MMsINC Database Search


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

MMsINC code: MMs01185459

Type: Neutral
Formula: C₂₄H₃₀N₃O₃+

SMILES:

O(C)c1cc(ccc1)C(=O)N(Cc1[nH+]ccn1Cc1cc(ccc1C)C)CCOC

InChI:

InChI=1/C24H29N3O3/c1-18-8-9-19(2)21(14-18)16-26-11-10-25-23(26)17-27(12-13-29-3)24(28)20-6-5-7-22(15-20)30-4/h5-11,14-15H,12-13,16-17H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8853 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -4.40734	SlogP: 3.79754	Reactive groups: 0

Topological Properties
Globularity: 0.0886952	Sterimol/B1: 3.15964	Sterimol/B2: 3.288	Sterimol/B3: 4.79176
Sterimol/B4: 9.28966	Sterimol/L: 17.1414

Surface and Volume Properties
Accessible surface: 680.166	Positive charged surface: 523.074	Negative charged surface: 157.092	Volume: 421.25
Hydrophobic surface: 595.744	Hydrophilic surface: 84.422

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs01185460
COMGENEX-ZINC06690183