MMsINC Database Search


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MMsINC code: MMs01185031

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1)C)C1CC1)NCC

InChI:

InChI=1/C18H24N4O/c1-3-19-18(23)22(16-7-8-16)13-17-20-9-10-21(17)12-15-6-4-5-14(2)11-15/h4-6,9-11,16H,3,7-8,12-13H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8385 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -2.7177	SlogP: 3.46652	Reactive groups: 0

Topological Properties
Globularity: 0.221963	Sterimol/B1: 2.85496	Sterimol/B2: 3.61629	Sterimol/B3: 6.16816
Sterimol/B4: 7.72205	Sterimol/L: 14.6374

Surface and Volume Properties
Accessible surface: 586.587	Positive charged surface: 406.367	Negative charged surface: 180.22	Volume: 325.25
Hydrophobic surface: 469.651	Hydrophilic surface: 116.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.