MMsINC Database Search


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

MMsINC code: MMs03355762

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc(-n2nc(cc2-c2ccccc2)C)cc1NCCCC

InChI:

InChI=1/C18H21N5/c1-3-4-10-19-17-12-18(21-13-20-17)23-16(11-14(2)22-23)15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9783 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.6134	SlogP: 3.84972	Reactive groups: 0

Topological Properties
Globularity: 0.0317395	Sterimol/B1: 2.45637	Sterimol/B2: 3.93922	Sterimol/B3: 5.06392
Sterimol/B4: 6.34082	Sterimol/L: 17.6692

Surface and Volume Properties
Accessible surface: 592.48	Positive charged surface: 398.179	Negative charged surface: 194.302	Volume: 315.375
Hydrophobic surface: 470.74	Hydrophilic surface: 121.74

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.