MMsINC Database Search


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MMsINC code: MMs02679689

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

n12C=C(C=Cc1nc(-c1cccnc1)c2NCCC(C)C)C

InChI:

InChI=1/C18H22N4/c1-13(2)8-10-20-18-17(15-5-4-9-19-11-15)21-16-7-6-14(3)12-22(16)18/h4-7,9,11-13,20H,8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.852 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -3.43685	SlogP: 4.2907	Reactive groups: 0

Topological Properties
Globularity: 0.0459293	Sterimol/B1: 2.7314	Sterimol/B2: 3.11867	Sterimol/B3: 3.48908
Sterimol/B4: 9.12237	Sterimol/L: 14.5688

Surface and Volume Properties
Accessible surface: 561.432	Positive charged surface: 369.436	Negative charged surface: 191.995	Volume: 308
Hydrophobic surface: 485.701	Hydrophilic surface: 75.731

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.