MMsINC Database Search


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MMsINC code: MMs01749767

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)c2ccccc2)c2c1cc(cc2)C

InChI:

InChI=1/C21H21N5/c1-15-7-8-17-18(13-15)24-20-19(17)22-14-23-21(20)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)=175.933 kcal/mol

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

Topological Properties
Globularity: 0.0302433	Sterimol/B1: 2.17998	Sterimol/B2: 2.87373	Sterimol/B3: 3.67604
Sterimol/B4: 8.96646	Sterimol/L: 18.2482

Surface and Volume Properties
Accessible surface: 605.822	Positive charged surface: 402.497	Negative charged surface: 198.312	Volume: 338.125
Hydrophobic surface: 506.711	Hydrophilic surface: 99.111

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.