MMsINC Database Search


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MMsINC code: MMs00500961

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)C1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1386 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.61398	SlogP: 3.0567	Reactive groups: 0

Topological Properties
Globularity: 0.051183	Sterimol/B1: 3.635	Sterimol/B2: 3.85079	Sterimol/B3: 4.15181
Sterimol/B4: 4.77217	Sterimol/L: 18.0805

Surface and Volume Properties
Accessible surface: 565.815	Positive charged surface: 415.108	Negative charged surface: 150.708	Volume: 308.25
Hydrophobic surface: 493.394	Hydrophilic surface: 72.421

Pharmacophoric Properties
Hydrogen bond donors: 0	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.