MMsINC Database Search


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MMsINC code: MMs01058208

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1N1CCCc2c1cccc2

InChI:

InChI=1/C19H21N5/c1-2-10-16-22-17-18(20-13-21-19(17)24(16)11-5-1)23-12-6-8-14-7-3-4-9-15(14)23/h3-4,7,9,13H,1-2,5-6,8,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0406 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.43512	SlogP: 3.90334	Reactive groups: 0

Topological Properties
Globularity: 0.179447	Sterimol/B1: 2.392	Sterimol/B2: 4.89847	Sterimol/B3: 4.99544
Sterimol/B4: 6.78899	Sterimol/L: 14.2086

Surface and Volume Properties
Accessible surface: 555.724	Positive charged surface: 421.014	Negative charged surface: 134.71	Volume: 316.75
Hydrophobic surface: 488.861	Hydrophilic surface: 66.863

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.