MMsINC Database Search


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

MMsINC code: MMs00595212

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C(NCCc1[nH]c2c(n1)cccc2)C(C)(C)C

InChI:

InChI=1/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4597 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -2.45667	SlogP: 2.26767	Reactive groups: 0

Topological Properties
Globularity: 0.045497	Sterimol/B1: 2.54638	Sterimol/B2: 2.99285	Sterimol/B3: 4.37415
Sterimol/B4: 4.72364	Sterimol/L: 16.4888

Surface and Volume Properties
Accessible surface: 514.62	Positive charged surface: 340.724	Negative charged surface: 173.897	Volume: 256.125
Hydrophobic surface: 387.885	Hydrophilic surface: 126.735

Pharmacophoric Properties
Hydrogen bond donors: 3	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.