MMsINC Database Search


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

CHEMBRIDGE-ZINC04006315

MMsINC code: MMs00758571

Type: Ionized
Formula: C₂₅H₃₈N₂O+2

SMILES:

O(C)c1ccc(cc1)C[NH2+]CCC1(CC([NH+](CC1C)C)C)Cc1ccccc1

InChI:

InChI=1/C25H36N2O/c1-20-19-27(3)21(2)16-25(20,17-22-8-6-5-7-9-22)14-15-26-18-23-10-12-24(28-4)13-11-23/h5-13,20-21,26H,14-19H2,1-4H3/p+2/t20-,21+,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8077 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.592 g/mol	logS: -4.40171	SlogP: 2.58717	Reactive groups: 0

Topological Properties
Globularity: 0.11039	Sterimol/B1: 2.02588	Sterimol/B2: 4.07899	Sterimol/B3: 7.11644
Sterimol/B4: 7.36437	Sterimol/L: 19.5882

Surface and Volume Properties
Accessible surface: 698.544	Positive charged surface: 524.989	Negative charged surface: 173.554	Volume: 430.125
Hydrophobic surface: 599.146	Hydrophilic surface: 99.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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:

MMs00758570
CHEMBRIDGE-ZINC04006315