MMsINC Database Search


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MMsINC code: MMs03477675

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)CC)C1CCN(CC1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5193 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.11132	SlogP: 2.89407	Reactive groups: 0

Topological Properties
Globularity: 0.0409968	Sterimol/B1: 2.18938	Sterimol/B2: 3.33154	Sterimol/B3: 3.51393
Sterimol/B4: 5.7884	Sterimol/L: 19.2309

Surface and Volume Properties
Accessible surface: 581.516	Positive charged surface: 437.522	Negative charged surface: 143.994	Volume: 313.25
Hydrophobic surface: 492.119	Hydrophilic surface: 89.397

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.