MMsINC Database Search


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MMsINC code: MMs02241459

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2nc(nc(NCCC)c2c(C)c1Cc1ccccc1)C

InChI:

InChI=1/C18H22N4/c1-4-10-19-17-16-12(2)15(11-14-8-6-5-7-9-14)22-18(16)21-13(3)20-17/h5-9H,4,10-11H2,1-3H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3996 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.56001	SlogP: 3.98741	Reactive groups: 0

Topological Properties
Globularity: 0.0898889	Sterimol/B1: 2.53057	Sterimol/B2: 3.58326	Sterimol/B3: 4.30113
Sterimol/B4: 8.83486	Sterimol/L: 15.3133

Surface and Volume Properties
Accessible surface: 575.89	Positive charged surface: 395.968	Negative charged surface: 173.383	Volume: 310
Hydrophobic surface: 489.244	Hydrophilic surface: 86.646

Pharmacophoric Properties
Hydrogen bond donors: 3	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.