MMsINC Database Search


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MMsINC code: MMs01858271

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C1NC(=NC(C)=C1CCCCC)Nc1ccc(cc1C)C

InChI:

InChI=1/C18H25N3O/c1-5-6-7-8-15-14(4)19-18(21-17(15)22)20-16-10-9-12(2)11-13(16)3/h9-11H,5-8H2,1-4H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5267 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -5.35006	SlogP: 4.05544	Reactive groups: 0

Topological Properties
Globularity: 0.0361423	Sterimol/B1: 2.62211	Sterimol/B2: 4.05958	Sterimol/B3: 4.53258
Sterimol/B4: 5.6529	Sterimol/L: 18.0199

Surface and Volume Properties
Accessible surface: 593.086	Positive charged surface: 405.819	Negative charged surface: 187.266	Volume: 316.5
Hydrophobic surface: 480.302	Hydrophilic surface: 112.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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.