MMsINC Database Search


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

MMsINC code: MMs01733363

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(Nc1c(cccc1C)C)NN=C1CCCCC1

InChI:

InChI=1/C15H21N3O/c1-11-7-6-8-12(2)14(11)16-15(19)18-17-13-9-4-3-5-10-13/h6-8H,3-5,9-10H2,1-2H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5987 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -3.11861	SlogP: 3.74504	Reactive groups: 0

Topological Properties
Globularity: 0.0621158	Sterimol/B1: 2.07519	Sterimol/B2: 2.79053	Sterimol/B3: 4.12458
Sterimol/B4: 7.04821	Sterimol/L: 15.8696

Surface and Volume Properties
Accessible surface: 518.589	Positive charged surface: 350.073	Negative charged surface: 168.516	Volume: 267
Hydrophobic surface: 459.429	Hydrophilic surface: 59.16

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.