MMsINC Database Search


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MMsINC code: MMs00236005

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCCC(=O)NC1CCCCC1

InChI:

InChI=1/C18H23N3O2/c22-17(19-13-7-2-1-3-8-13)12-6-11-16-20-15-10-5-4-9-14(15)18(23)21-16/h4-5,9-10,13H,1-3,6-8,11-12H2,(H,19,22)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3731 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.80077	SlogP: 3.0792	Reactive groups: 0

Topological Properties
Globularity: 0.0271716	Sterimol/B1: 3.14463	Sterimol/B2: 3.24971	Sterimol/B3: 3.53786
Sterimol/B4: 6.35925	Sterimol/L: 18.2782

Surface and Volume Properties
Accessible surface: 600.024	Positive charged surface: 425.918	Negative charged surface: 174.106	Volume: 311.75
Hydrophobic surface: 479.107	Hydrophilic surface: 120.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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.