MMsINC Database Search


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MMsINC code: MMs03045719

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1ccccc1-c1nn(c2NCCc12)-c1cc(ccc1C)C

InChI:

InChI=1/C18H18N4/c1-12-6-7-13(2)16(11-12)22-18-14(8-10-20-18)17(21-22)15-5-3-4-9-19-15/h3-7,9,11,20H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.671 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.57061	SlogP: 3.51911	Reactive groups: 0

Topological Properties
Globularity: 0.0833699	Sterimol/B1: 2.32662	Sterimol/B2: 5.1441	Sterimol/B3: 5.25244
Sterimol/B4: 5.26676	Sterimol/L: 15.6454

Surface and Volume Properties
Accessible surface: 544.717	Positive charged surface: 368.805	Negative charged surface: 175.912	Volume: 292.375
Hydrophobic surface: 482.364	Hydrophilic surface: 62.353

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.