MMsINC Database Search


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MMsINC code: MMs01220876

Type: Ionized
Formula: C₂₀H₃₀ClN₄O+

SMILES:

Clc1ccc(-n2nc(CCC)c(C(=O)NCC[NH+](C)C)c2CCC)cc1

InChI:

InChI=1/C20H29ClN4O/c1-5-7-17-19(20(26)22-13-14-24(3)4)18(8-6-2)25(23-17)16-11-9-15(21)10-12-16/h9-12H,5-8,13-14H2,1-4H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3518 kcal/mol

Physical Properties
Molecular Weight: 377.94 g/mol	logS: -4.35347	SlogP: 2.30494	Reactive groups: 0

Topological Properties
Globularity: 0.0412383	Sterimol/B1: 2.33969	Sterimol/B2: 2.48242	Sterimol/B3: 4.1214
Sterimol/B4: 10.611	Sterimol/L: 19.2614

Surface and Volume Properties
Accessible surface: 691.773	Positive charged surface: 476.21	Negative charged surface: 215.563	Volume: 390.875
Hydrophobic surface: 555.366	Hydrophilic surface: 136.407

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

search links for this molecule:

Parent related molecule:

MMs01220875
COMGENEX-ZINC06874259