MMsINC Database Search


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MMsINC code: MMs00414802

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1C)C)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H22N4O/c1-13-4-5-14(2)16(12-13)21-17(23)15-6-10-22(11-7-15)18-19-8-3-9-20-18/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5025 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.75657	SlogP: 2.94854	Reactive groups: 0

Topological Properties
Globularity: 0.0529406	Sterimol/B1: 1.99846	Sterimol/B2: 3.34246	Sterimol/B3: 4.28003
Sterimol/B4: 7.47197	Sterimol/L: 18.1796

Surface and Volume Properties
Accessible surface: 583.519	Positive charged surface: 430.685	Negative charged surface: 152.834	Volume: 311.125
Hydrophobic surface: 527.714	Hydrophilic surface: 55.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.