MMsINC Database Search


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

NCID-ZINC04824542

MMsINC code: MMs02410304

Type: Ionized
Formula: C₂₄H₂₇N₂O+

SMILES:

O(Cc1ccccc1)c1cc(CC2[NH+](CCc3c2cccc3)C)c(N)cc1

InChI:

InChI=1/C24H26N2O/c1-26-14-13-19-9-5-6-10-22(19)24(26)16-20-15-21(11-12-23(20)25)27-17-18-7-3-2-4-8-18/h2-12,15,24H,13-14,16-17,25H2,1H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4052 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -4.78434	SlogP: 3.56424	Reactive groups: 0

Topological Properties
Globularity: 0.0752213	Sterimol/B1: 2.83948	Sterimol/B2: 4.14271	Sterimol/B3: 4.74709
Sterimol/B4: 7.35968	Sterimol/L: 16.9571

Surface and Volume Properties
Accessible surface: 644.032	Positive charged surface: 438.301	Negative charged surface: 205.73	Volume: 382.5
Hydrophobic surface: 564.172	Hydrophilic surface: 79.86

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

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:

Parent related molecule:

MMs02410303
NCID-ZINC04824542