MMsINC Database Search


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MMsINC code: MMs01741505

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)c2ccccc2)c2cc(ccc12)C

InChI:

InChI=1/C21H21N5/c1-15-7-8-18-17(13-15)19-20(24-18)21(23-14-22-19)26-11-9-25(10-12-26)16-5-3-2-4-6-16/h2-8,13-14,24H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.857 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.9763	SlogP: 3.74612	Reactive groups: 0

Topological Properties
Globularity: 0.0271578	Sterimol/B1: 3.1697	Sterimol/B2: 3.23954	Sterimol/B3: 3.55322
Sterimol/B4: 6.79194	Sterimol/L: 19.1038

Surface and Volume Properties
Accessible surface: 602.977	Positive charged surface: 400.418	Negative charged surface: 196.931	Volume: 338.875
Hydrophobic surface: 503.789	Hydrophilic surface: 99.188

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.