MMsINC Database Search


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

MMsINC code: MMs01064113

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1NCc1ccc(cc1)C

InChI:

InChI=1/C18H21N5/c1-13-6-8-14(9-7-13)11-19-17-16-18(21-12-20-17)23-10-4-2-3-5-15(23)22-16/h6-9,12H,2-5,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9096 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.33649	SlogP: 4.00599	Reactive groups: 0

Topological Properties
Globularity: 0.0452104	Sterimol/B1: 2.72185	Sterimol/B2: 3.55087	Sterimol/B3: 3.76133
Sterimol/B4: 7.88862	Sterimol/L: 17.4477

Surface and Volume Properties
Accessible surface: 585.966	Positive charged surface: 432.838	Negative charged surface: 153.128	Volume: 308.125
Hydrophobic surface: 483.744	Hydrophilic surface: 102.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.