MMsINC Database Search


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MMsINC code: MMs01204456

Type: Ionized
Formula: C₂₂H₂₅N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1c(n(nc1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H24N4O/c1-17-20(22(27)25-15-13-24(2)14-16-25)21(18-9-5-3-6-10-18)26(23-17)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.127 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -4.30984	SlogP: 1.81822	Reactive groups: 0

Topological Properties
Globularity: 0.107227	Sterimol/B1: 2.28127	Sterimol/B2: 2.88466	Sterimol/B3: 5.23228
Sterimol/B4: 9.06206	Sterimol/L: 16.6063

Surface and Volume Properties
Accessible surface: 626.185	Positive charged surface: 425.074	Negative charged surface: 201.11	Volume: 372.875
Hydrophobic surface: 545.979	Hydrophilic surface: 80.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01204455
COMGENEX-ZINC06771497