MMsINC Database Search


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MMsINC code: MMs01946722

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1c(cc(nc1-n1nc(cc1C)C)NCCC)-c1ccccc1

InChI:

InChI=1/C18H21N5/c1-4-10-19-17-12-16(15-8-6-5-7-9-15)20-18(21-17)23-14(3)11-13(2)22-23/h5-9,11-12H,4,10H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.582 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.70205	SlogP: 3.76804	Reactive groups: 0

Topological Properties
Globularity: 0.0140257	Sterimol/B1: 2.37635	Sterimol/B2: 2.51198	Sterimol/B3: 3.37804
Sterimol/B4: 10.3334	Sterimol/L: 16.2126

Surface and Volume Properties
Accessible surface: 611.875	Positive charged surface: 388.063	Negative charged surface: 217.561	Volume: 315.125
Hydrophobic surface: 512.372	Hydrophilic surface: 99.503

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.