MMsINC Database Search


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MMsINC code: MMs01217746

Type: Ionized
Formula: C₁₈H₂₇N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cnn(c1C(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H26N4O/c1-13(2)17-16(18(23)19-10-11-21(4)5)12-20-22(17)15-8-6-14(3)7-9-15/h6-9,12-13H,10-11H2,1-5H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1026 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -2.74927	SlogP: 1.17842	Reactive groups: 0

Topological Properties
Globularity: 0.0513168	Sterimol/B1: 3.16913	Sterimol/B2: 3.85075	Sterimol/B3: 4.69861
Sterimol/B4: 5.36563	Sterimol/L: 19.103

Surface and Volume Properties
Accessible surface: 621.172	Positive charged surface: 470.835	Negative charged surface: 150.337	Volume: 339.625
Hydrophobic surface: 488.362	Hydrophilic surface: 132.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01217745
COMGENEX-ZINC06869323