MMsINC Database Search


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MMsINC code: MMs02917043

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.404 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.30457	SlogP: 2.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0679151	Sterimol/B1: 2.54328	Sterimol/B2: 2.91971	Sterimol/B3: 4.38747
Sterimol/B4: 7.21375	Sterimol/L: 17.4087

Surface and Volume Properties
Accessible surface: 577.973	Positive charged surface: 433.997	Negative charged surface: 143.975	Volume: 311.75
Hydrophobic surface: 472.872	Hydrophilic surface: 105.101

Pharmacophoric Properties
Hydrogen bond donors: 0	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.