MMsINC Database Search


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

MMsINC code: MMs01064076

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1N(Cc1ccccc1)C

InChI:

InChI=1/C18H21N5/c1-22(12-14-8-4-2-5-9-14)17-16-18(20-13-19-17)23-11-7-3-6-10-15(23)21-16/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.217 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -3.99352	SlogP: 3.72187	Reactive groups: 0

Topological Properties
Globularity: 0.06354	Sterimol/B1: 2.48194	Sterimol/B2: 3.55457	Sterimol/B3: 5.21505
Sterimol/B4: 6.5019	Sterimol/L: 16.4989

Surface and Volume Properties
Accessible surface: 558.903	Positive charged surface: 426.354	Negative charged surface: 132.549	Volume: 305.5
Hydrophobic surface: 486.031	Hydrophilic surface: 72.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.