MMsINC Database Search


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MMsINC code: MMs00612499

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N(C)C1CCCCC1)-c1ccccc1

InChI:

InChI=1/C18H21N5/c1-22(14-8-4-2-5-9-14)17-16-12-21-23(18(16)20-13-19-17)15-10-6-3-7-11-15/h3,6-7,10-14H,2,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.605 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.76264	SlogP: 3.5844	Reactive groups: 0

Topological Properties
Globularity: 0.0429517	Sterimol/B1: 2.43053	Sterimol/B2: 2.51019	Sterimol/B3: 4.26332
Sterimol/B4: 6.29301	Sterimol/L: 17.47

Surface and Volume Properties
Accessible surface: 550.388	Positive charged surface: 399.955	Negative charged surface: 145.863	Volume: 308.625
Hydrophobic surface: 495.008	Hydrophilic surface: 55.38

Pharmacophoric Properties
Hydrogen bond donors: 0	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.