MMsINC Database Search


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MMsINC code: MMs01841177

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12nc(C)c(c1N=C(C=C2Nc1ccncc1)C(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.351 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.74133	SlogP: 4.90612	Reactive groups: 0

Topological Properties
Globularity: 0.117211	Sterimol/B1: 2.06212	Sterimol/B2: 2.69219	Sterimol/B3: 4.84679
Sterimol/B4: 10.4769	Sterimol/L: 16.1008

Surface and Volume Properties
Accessible surface: 615.347	Positive charged surface: 419.611	Negative charged surface: 195.736	Volume: 346.125
Hydrophobic surface: 530.189	Hydrophilic surface: 85.158

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.