MMsINC Database Search


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MMsINC code: MMs02142114

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N1CCN(CC1)c1ncc(cn1)CCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.551 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.99112	SlogP: 2.39147	Reactive groups: 0

Topological Properties
Globularity: 0.0602201	Sterimol/B1: 3.14178	Sterimol/B2: 3.18184	Sterimol/B3: 4.43355
Sterimol/B4: 5.61549	Sterimol/L: 18.1221

Surface and Volume Properties
Accessible surface: 587.947	Positive charged surface: 427.436	Negative charged surface: 160.512	Volume: 314.875
Hydrophobic surface: 497.186	Hydrophilic surface: 90.761

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.