MMsINC Database Search


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MMsINC code: MMs00766458

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N(C)c1ccc(cc1)C)N1CCN(CC1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=210.603 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.61384	SlogP: 2.76842	Reactive groups: 0

Topological Properties
Globularity: 0.0660952	Sterimol/B1: 2.35361	Sterimol/B2: 3.25821	Sterimol/B3: 4.75417
Sterimol/B4: 5.45494	Sterimol/L: 18.2

Surface and Volume Properties
Accessible surface: 563.419	Positive charged surface: 406.228	Negative charged surface: 157.191	Volume: 310.875
Hydrophobic surface: 519.796	Hydrophilic surface: 43.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.