MMsINC Database Search


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MMsINC code: MMs02559003

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)-c1nc(N2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O/c1-24-16-11-9-15(10-12-16)19-21-18-8-4-3-7-17(18)20(22-19)23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.876 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.86328	SlogP: 4.2957	Reactive groups: 0

Topological Properties
Globularity: 0.0546193	Sterimol/B1: 3.62333	Sterimol/B2: 3.62543	Sterimol/B3: 4.13688
Sterimol/B4: 8.38996	Sterimol/L: 15.2812

Surface and Volume Properties
Accessible surface: 583.215	Positive charged surface: 405.126	Negative charged surface: 168.874	Volume: 321.5
Hydrophobic surface: 537.425	Hydrophilic surface: 45.79

Pharmacophoric Properties
Hydrogen bond donors: 0	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.