MMsINC Database Search


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MMsINC code: MMs01754166

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)CC)-c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.316 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.60794	SlogP: 4.73831	Reactive groups: 0

Topological Properties
Globularity: 0.0189809	Sterimol/B1: 2.43095	Sterimol/B2: 3.51626	Sterimol/B3: 3.66115
Sterimol/B4: 5.15632	Sterimol/L: 20.6313

Surface and Volume Properties
Accessible surface: 636.069	Positive charged surface: 417.261	Negative charged surface: 212.959	Volume: 346
Hydrophobic surface: 543.57	Hydrophilic surface: 92.499

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.