MMsINC Database Search


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MMsINC code: MMs02797936

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1N1CC(CCC1)C

InChI:

InChI=1/C18H27N3O/c1-14-7-6-12-21(13-14)17-16(10-5-11-19-17)18(22)20-15-8-3-2-4-9-15/h5,10-11,14-15H,2-4,6-9,12-13H2,1H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3751 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -2.9386	SlogP: 3.3804	Reactive groups: 0

Topological Properties
Globularity: 0.125768	Sterimol/B1: 2.392	Sterimol/B2: 2.54142	Sterimol/B3: 6.07633
Sterimol/B4: 8.81211	Sterimol/L: 14.3153

Surface and Volume Properties
Accessible surface: 574.09	Positive charged surface: 458.993	Negative charged surface: 115.096	Volume: 317.625
Hydrophobic surface: 525.674	Hydrophilic surface: 48.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.