MMsINC Database Search


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MMsINC code: MMs01521810

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccn1)c1cccc(C)c1C

InChI:

InChI=1/C18H22N4O2/c1-14-5-3-6-16(15(14)2)24-13-17(23)21-9-11-22(12-10-21)18-19-7-4-8-20-18/h3-8H,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.412 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.51142	SlogP: 1.82104	Reactive groups: 0

Topological Properties
Globularity: 0.0391465	Sterimol/B1: 2.86335	Sterimol/B2: 4.38267	Sterimol/B3: 4.54483
Sterimol/B4: 4.91127	Sterimol/L: 19.1062

Surface and Volume Properties
Accessible surface: 603.078	Positive charged surface: 443.113	Negative charged surface: 159.964	Volume: 320.625
Hydrophobic surface: 534.366	Hydrophilic surface: 68.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.