MMsINC Database Search


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MMsINC code: MMs00414783

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cccc(C)c1C)C1CCN(CC1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7074 kcal/mol

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

Topological Properties
Globularity: 0.0454109	Sterimol/B1: 3.10721	Sterimol/B2: 3.12263	Sterimol/B3: 3.82492
Sterimol/B4: 5.46589	Sterimol/L: 18.8354

Surface and Volume Properties
Accessible surface: 573.866	Positive charged surface: 421.685	Negative charged surface: 152.181	Volume: 311.125
Hydrophobic surface: 517.242	Hydrophilic surface: 56.624

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.