MMsINC Database Search


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MMsINC code: MMs01178056

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)CCCC)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6559 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.46873	SlogP: 4.6414	Reactive groups: 0

Topological Properties
Globularity: 0.102036	Sterimol/B1: 2.16489	Sterimol/B2: 3.70619	Sterimol/B3: 3.98885
Sterimol/B4: 9.12227	Sterimol/L: 14.9199

Surface and Volume Properties
Accessible surface: 580.636	Positive charged surface: 376.493	Negative charged surface: 198.875	Volume: 334.625
Hydrophobic surface: 516.406	Hydrophilic surface: 64.23

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.