MMsINC Database Search


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MMsINC code: MMs00833218

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1NC1CCCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C21H23N3/c1-15-11-13-16(14-12-15)20-23-19-10-6-5-9-18(19)21(24-20)22-17-7-3-2-4-8-17/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2444 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -6.87286	SlogP: 5.34982	Reactive groups: 0

Topological Properties
Globularity: 0.0513501	Sterimol/B1: 3.27365	Sterimol/B2: 3.30808	Sterimol/B3: 3.65894
Sterimol/B4: 10.4545	Sterimol/L: 14.518

Surface and Volume Properties
Accessible surface: 590.675	Positive charged surface: 373.55	Negative charged surface: 206.504	Volume: 331.625
Hydrophobic surface: 555.755	Hydrophilic surface: 34.92

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00833219
CHEMDIV-ZINC00109403