MMsINC Database Search


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MMsINC code: MMs01748800

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)c2ccccc2)c2c1cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.211 kcal/mol

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

Topological Properties
Globularity: 0.0298643	Sterimol/B1: 2.97021	Sterimol/B2: 3.45078	Sterimol/B3: 4.66014
Sterimol/B4: 5.99434	Sterimol/L: 18.2833

Surface and Volume Properties
Accessible surface: 594.785	Positive charged surface: 398.136	Negative charged surface: 191.362	Volume: 336.75
Hydrophobic surface: 505.797	Hydrophilic surface: 88.988

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.