MMsINC Database Search


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

MMsINC code: MMs00289992

Type: Tautomer
Formula: C₂₆H₃₁N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccccc1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C26H29N3/c1-2-29-25-11-7-6-10-23(25)24-18-22(12-13-26(24)29)20-28-16-14-27(15-17-28)19-21-8-4-3-5-9-21/h3-13,18H,2,14-17,19-20H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.355 kcal/mol

Physical Properties
Molecular Weight: 385.555 g/mol	logS: -5.37998	SlogP: 3.0972	Reactive groups: 0

Topological Properties
Globularity: 0.106964	Sterimol/B1: 2.36041	Sterimol/B2: 4.34307	Sterimol/B3: 4.96727
Sterimol/B4: 8.42926	Sterimol/L: 18.5724

Surface and Volume Properties
Accessible surface: 710.468	Positive charged surface: 484.016	Negative charged surface: 215.253	Volume: 419.875
Hydrophobic surface: 648.833	Hydrophilic surface: 61.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

Parent related molecule:

MMs00289991
ASINEX-ZINC03684349