MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00851601

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)C(C)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.312 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.96269	SlogP: 4.99092	Reactive groups: 0

Topological Properties
Globularity: 0.0317539	Sterimol/B1: 2.52712	Sterimol/B2: 3.99598	Sterimol/B3: 4.30722
Sterimol/B4: 4.94785	Sterimol/L: 20.0387

Surface and Volume Properties
Accessible surface: 627.888	Positive charged surface: 415.204	Negative charged surface: 207.768	Volume: 344.25
Hydrophobic surface: 515.768	Hydrophilic surface: 112.12

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.