MMsINC Database Search


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MMsINC code: MMs03212300

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(NC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)N

InChI:

InChI=1/C18H24N4O/c1-21(2)15-9-5-13(6-10-15)17(20-18(19)23)14-7-11-16(12-8-14)22(3)4/h5-12,17H,1-4H3,(H3,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0017 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -3.10094	SlogP: 2.6718	Reactive groups: 0

Topological Properties
Globularity: 0.1514	Sterimol/B1: 2.97589	Sterimol/B2: 3.10422	Sterimol/B3: 4.63517
Sterimol/B4: 8.87792	Sterimol/L: 15.8496

Surface and Volume Properties
Accessible surface: 592.153	Positive charged surface: 464.123	Negative charged surface: 128.031	Volume: 323.875
Hydrophobic surface: 477.365	Hydrophilic surface: 114.788

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