MMsINC Database Search


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MMsINC code: MMs01325908

Type: Neutral
Formula: C₁₈H₂₉N₃O

SMILES:

O=C(NN\C(=C/CC(C)C)\C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H29N3O/c1-6-21(7-2)17-12-10-16(11-13-17)18(22)20-19-15(5)9-8-14(3)4/h9-14,19H,6-8H2,1-5H3,(H,20,22)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6426 kcal/mol

Physical Properties
Molecular Weight: 303.45 g/mol	logS: -3.94188	SlogP: 3.7171	Reactive groups: 0

Topological Properties
Globularity: 0.0472761	Sterimol/B1: 2.05024	Sterimol/B2: 2.57411	Sterimol/B3: 5.48934
Sterimol/B4: 7.63751	Sterimol/L: 17.5104

Surface and Volume Properties
Accessible surface: 611.179	Positive charged surface: 409.349	Negative charged surface: 201.83	Volume: 333.375
Hydrophobic surface: 442.261	Hydrophilic surface: 168.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.