MMsINC Database Search


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MMsINC code: MMs02696928

Type: Neutral
Formula: C₂₁H₂₀N₄

SMILES:

n1c2c(n(Cc3ccc(cc3)C)c1NCc1cccnc1)cccc2

InChI:

InChI=1/C21H20N4/c1-16-8-10-17(11-9-16)15-25-20-7-3-2-6-19(20)24-21(25)23-14-18-5-4-12-22-13-18/h2-13H,14-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1263 kcal/mol

Physical Properties
Molecular Weight: 328.419 g/mol	logS: -4.84837	SlogP: 4.93292	Reactive groups: 0

Topological Properties
Globularity: 0.104463	Sterimol/B1: 2.28728	Sterimol/B2: 2.53413	Sterimol/B3: 4.86565
Sterimol/B4: 10.8621	Sterimol/L: 15.3785

Surface and Volume Properties
Accessible surface: 604.701	Positive charged surface: 388.878	Negative charged surface: 215.823	Volume: 336.25
Hydrophobic surface: 540.483	Hydrophilic surface: 64.218

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.