MMsINC Database Search


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MMsINC code: MMs01750806

Type: Neutral
Formula: C₂₀H₂₃N₅

SMILES:

n1c(c2CCCCc2nc1Nc1nc(c2cc(ccc2n1)CC)C)C

InChI:

InChI=1/C20H23N5/c1-4-14-9-10-18-16(11-14)13(3)22-20(24-18)25-19-21-12(2)15-7-5-6-8-17(15)23-19/h9-11H,4-8H2,1-3H3,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7374 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -6.56581	SlogP: 4.22135	Reactive groups: 0

Topological Properties
Globularity: 0.0208172	Sterimol/B1: 2.09753	Sterimol/B2: 2.80632	Sterimol/B3: 3.85605
Sterimol/B4: 7.35484	Sterimol/L: 18.0877

Surface and Volume Properties
Accessible surface: 598.477	Positive charged surface: 422.426	Negative charged surface: 170.872	Volume: 337
Hydrophobic surface: 492.156	Hydrophilic surface: 106.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.