MMsINC Database Search


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MMsINC code: MMs00106168

Type: Neutral
Formula: C₁₈H₂₇N₃O

SMILES:

O=C(NN=C1CCCCCCCCCCC1)c1cccnc1

InChI:

InChI=1/C18H27N3O/c22-18(16-11-10-14-19-15-16)21-20-17-12-8-6-4-2-1-3-5-7-9-13-17/h10-11,14-15H,1-9,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.695 kcal/mol

Physical Properties
Molecular Weight: 301.434 g/mol	logS: -4.73367	SlogP: 4.4721	Reactive groups: 0

Topological Properties
Globularity: 0.148686	Sterimol/B1: 2.6176	Sterimol/B2: 4.8276	Sterimol/B3: 5.18929
Sterimol/B4: 5.58207	Sterimol/L: 15.2701

Surface and Volume Properties
Accessible surface: 549.514	Positive charged surface: 391.576	Negative charged surface: 157.937	Volume: 320.875
Hydrophobic surface: 483.789	Hydrophilic surface: 65.725

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.