MMsINC Database Search


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

MMsINC code: MMs00711901

Type: Ionized
Formula: C₂₅H₂₉N₄+

SMILES:

[NH+]1(CCN(CC1)Cc1ncccc1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C25H28N4/c1-2-29-24-9-4-3-8-22(24)23-17-20(10-11-25(23)29)18-27-13-15-28(16-14-27)19-21-7-5-6-12-26-21/h3-12,17H,2,13-16,18-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6053 kcal/mol

Physical Properties
Molecular Weight: 385.535 g/mol	logS: -4.29915	SlogP: 3.9093	Reactive groups: 0

Topological Properties
Globularity: 0.112754	Sterimol/B1: 2.21597	Sterimol/B2: 4.79629	Sterimol/B3: 6.00712
Sterimol/B4: 7.0342	Sterimol/L: 17.4101

Surface and Volume Properties
Accessible surface: 710.129	Positive charged surface: 494.968	Negative charged surface: 202.731	Volume: 407.25
Hydrophobic surface: 651.89	Hydrophilic surface: 58.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00711899
CHEMBRIDGE-ZINC02501460