MMsINC Database Search


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

MMsINC code: MMs00236880

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)CC)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-2-14-6-8-16(9-7-14)21-17(23)15-5-3-12-22(13-15)18-19-10-4-11-20-18/h4,6-11,15H,2-3,5,12-13H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0563 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.11132	SlogP: 2.89407	Reactive groups: 0

Topological Properties
Globularity: 0.0544533	Sterimol/B1: 2.77814	Sterimol/B2: 4.08453	Sterimol/B3: 4.81262
Sterimol/B4: 6.7194	Sterimol/L: 17.7334

Surface and Volume Properties
Accessible surface: 592.999	Positive charged surface: 437.803	Negative charged surface: 155.195	Volume: 311.875
Hydrophobic surface: 504.74	Hydrophilic surface: 88.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.