MMsINC Database Search


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MMsINC code: MMs01353578

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O(CC(=O)NC1CCCCCCC1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H23N3O2/c22-17(21-14-8-4-2-1-3-5-9-14)12-23-18-15-10-6-7-11-16(15)19-13-20-18/h6-7,10-11,13-14H,1-5,8-9,12H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.619 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.17021	SlogP: 3.2377	Reactive groups: 0

Topological Properties
Globularity: 0.0505827	Sterimol/B1: 2.55273	Sterimol/B2: 3.4515	Sterimol/B3: 4.34567
Sterimol/B4: 7.37446	Sterimol/L: 17.075

Surface and Volume Properties
Accessible surface: 573.037	Positive charged surface: 400.622	Negative charged surface: 166.879	Volume: 310.625
Hydrophobic surface: 462.539	Hydrophilic surface: 110.498

Pharmacophoric Properties
Hydrogen bond donors: 1	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.