MMsINC Database Search


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MMsINC code: MMs00713946

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CCCC)cccc2)c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-3-4-14-23-18-13-9-8-12-17(18)22-19(23)15(2)21-20(24)16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8072 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.81585	SlogP: 4.6893	Reactive groups: 0

Topological Properties
Globularity: 0.0694009	Sterimol/B1: 2.36864	Sterimol/B2: 3.60222	Sterimol/B3: 3.99264
Sterimol/B4: 10.3968	Sterimol/L: 16.1754

Surface and Volume Properties
Accessible surface: 611.492	Positive charged surface: 369.17	Negative charged surface: 242.321	Volume: 333.875
Hydrophobic surface: 518.473	Hydrophilic surface: 93.019

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.