MMsINC Database Search


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MMsINC code: MMs01743301

Type: Neutral
Formula: C₂₀H₂₁N₃

SMILES:

n1c(nc2c(cc(cc2)C)c1N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C20H21N3/c1-15-10-11-18-17(14-15)20(23-12-6-3-7-13-23)22-19(21-18)16-8-4-2-5-9-16/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7596 kcal/mol

Physical Properties
Molecular Weight: 303.409 g/mol	logS: -6.28682	SlogP: 4.59552	Reactive groups: 0

Topological Properties
Globularity: 0.0714969	Sterimol/B1: 3.14267	Sterimol/B2: 3.62352	Sterimol/B3: 3.62541
Sterimol/B4: 9.37066	Sterimol/L: 14.5149

Surface and Volume Properties
Accessible surface: 559.892	Positive charged surface: 369.481	Negative charged surface: 182.11	Volume: 315.75
Hydrophobic surface: 526.815	Hydrophilic surface: 33.077

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.