MMsINC Database Search


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

MMsINC code: MMs02626278

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(Nc1ccncc1)C1CCC(CC1)C(N)C

InChI:

InChI=1/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9506 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.13613	SlogP: 2.1737	Reactive groups: 0

Topological Properties
Globularity: 0.154478	Sterimol/B1: 2.264	Sterimol/B2: 2.93924	Sterimol/B3: 5.03314
Sterimol/B4: 6.17361	Sterimol/L: 13.8372

Surface and Volume Properties
Accessible surface: 475.242	Positive charged surface: 359.086	Negative charged surface: 116.156	Volume: 255.25
Hydrophobic surface: 361.136	Hydrophilic surface: 114.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02626279
PUBCHEM-ZINC00006989