MMsINC Database Search


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MMsINC code: MMs01142916

Type: Ionized
Formula: C₂₂H₃₂N₅O₂+

SMILES:

O=C(N(CCC(=O)N(Cc1ccccc1)CC[NH+](C)C)CCC)c1nccnc1

InChI:

InChI=1/C22H31N5O2/c1-4-13-26(22(29)20-17-23-11-12-24-20)14-10-21(28)27(16-15-25(2)3)18-19-8-6-5-7-9-19/h5-9,11-12,17H,4,10,13-16,18H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2032 kcal/mol

Physical Properties
Molecular Weight: 398.531 g/mol	logS: -1.18054	SlogP: 1.1586	Reactive groups: 0

Topological Properties
Globularity: 0.0580673	Sterimol/B1: 2.35515	Sterimol/B2: 2.72694	Sterimol/B3: 4.76448
Sterimol/B4: 10.0998	Sterimol/L: 18.4348

Surface and Volume Properties
Accessible surface: 728.613	Positive charged surface: 564.4	Negative charged surface: 164.213	Volume: 420.5
Hydrophobic surface: 571.421	Hydrophilic surface: 157.192

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01142915
COMGENEX-ZINC04507054