MMsINC Database Search


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MMsINC code: MMs00590413

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n1cnc2c(cccc2)c1Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H20N4/c1-3-22(4-2)15-11-9-14(10-12-15)21-18-16-7-5-6-8-17(16)19-13-20-18/h5-13H,3-4H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5623 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -4.64783	SlogP: 4.2196	Reactive groups: 0

Topological Properties
Globularity: 0.0246412	Sterimol/B1: 2.20482	Sterimol/B2: 2.45656	Sterimol/B3: 3.36388
Sterimol/B4: 6.81299	Sterimol/L: 16.5815

Surface and Volume Properties
Accessible surface: 549.726	Positive charged surface: 363.338	Negative charged surface: 181.46	Volume: 300.125
Hydrophobic surface: 419.11	Hydrophilic surface: 130.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.