MMsINC Database Search


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

MMsINC code: MMs02233976

Type: Neutral
Formula: C₁₅H₂₃N₅

SMILES:

N=1C(N(c2ccc(cc2)CCCC)C(=NC=1N)N)(C)C

InChI:

InChI=1/C15H23N5/c1-4-5-6-11-7-9-12(10-8-11)20-14(17)18-13(16)19-15(20,2)3/h7-10H,4-6H2,1-3H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.07355 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -4.83105	SlogP: 2.21467	Reactive groups: 0

Topological Properties
Globularity: 0.0963723	Sterimol/B1: 3.33329	Sterimol/B2: 3.43056	Sterimol/B3: 4.05385
Sterimol/B4: 5.81835	Sterimol/L: 16.6562

Surface and Volume Properties
Accessible surface: 541.759	Positive charged surface: 391.955	Negative charged surface: 149.804	Volume: 286.25
Hydrophobic surface: 328.087	Hydrophilic surface: 213.672

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.