MMsINC Database Search


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MMsINC code: MMs01933458

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12nc(C)c(c1N=C(C=C2NCc1cccnc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C21H21N5/c1-14-6-8-18(9-7-14)20-16(3)25-26-19(11-15(2)24-21(20)26)23-13-17-5-4-10-22-12-17/h4-12,23H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.283 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.75575	SlogP: 4.52254	Reactive groups: 0

Topological Properties
Globularity: 0.0449953	Sterimol/B1: 3.43055	Sterimol/B2: 3.80318	Sterimol/B3: 5.3696
Sterimol/B4: 6.02618	Sterimol/L: 19.2689

Surface and Volume Properties
Accessible surface: 648.694	Positive charged surface: 426.755	Negative charged surface: 221.939	Volume: 346.125
Hydrophobic surface: 589.767	Hydrophilic surface: 58.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.