MMsINC Database Search


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MMsINC code: MMs03449204

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1c(Nc2c(cc(cc2C)C)C)c(cnc1Nc1ccc(cc1)C#N)C

InChI:

InChI=1/C21H21N5/c1-13-9-14(2)19(15(3)10-13)25-20-16(4)12-23-21(26-20)24-18-7-5-17(11-22)6-8-18/h5-10,12H,1-4H3,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2456 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -5.74764	SlogP: 5.06916	Reactive groups: 0

Topological Properties
Globularity: 0.0947097	Sterimol/B1: 2.31218	Sterimol/B2: 4.16355	Sterimol/B3: 4.62141
Sterimol/B4: 9.46006	Sterimol/L: 18.05

Surface and Volume Properties
Accessible surface: 631.386	Positive charged surface: 389.887	Negative charged surface: 241.499	Volume: 350.25
Hydrophobic surface: 515.007	Hydrophilic surface: 116.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.