MMsINC Database Search


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MMsINC code: MMs01185596

Type: Tautomer
Formula: C₂₁H₃₂N₄O₃+2

SMILES:

O1CC[NH+](CC1)CCN(Cc1[nH+]ccn1Cc1cc(OC)ccc1)C(=O)CC

InChI:

InChI=1/C21H30N4O3/c1-3-21(26)25(10-9-23-11-13-28-14-12-23)17-20-22-7-8-24(20)16-18-5-4-6-19(15-18)27-2/h4-8,15H,3,9-14,16-17H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.358 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -1.92307	SlogP: 0.5456	Reactive groups: 0

Topological Properties
Globularity: 0.0874236	Sterimol/B1: 2.2069	Sterimol/B2: 4.0851	Sterimol/B3: 4.53099
Sterimol/B4: 10.5359	Sterimol/L: 18.4495

Surface and Volume Properties
Accessible surface: 697.01	Positive charged surface: 582.63	Negative charged surface: 114.38	Volume: 398.875
Hydrophobic surface: 547.562	Hydrophilic surface: 149.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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:

MMs01185595
COMGENEX-ZINC06690292