MMsINC Database Search


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MMsINC code: MMs00242854

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n1c(nc(N2CCN(CC2)c2ccccc2)cc1C)-c1ccccc1

InChI:

InChI=1/C21H22N4/c1-17-16-20(23-21(22-17)18-8-4-2-5-9-18)25-14-12-24(13-15-25)19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.059 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -5.39605	SlogP: 3.77862	Reactive groups: 0

Topological Properties
Globularity: 0.0340835	Sterimol/B1: 2.19198	Sterimol/B2: 2.73409	Sterimol/B3: 3.75611
Sterimol/B4: 9.66265	Sterimol/L: 18.3826

Surface and Volume Properties
Accessible surface: 607.711	Positive charged surface: 387.124	Negative charged surface: 215.277	Volume: 340.5
Hydrophobic surface: 562.954	Hydrophilic surface: 44.757

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.