MMsINC Database Search


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MMsINC code: MMs00768197

Type: Ionized
Formula: C₂₁H₂₉N₄O₃+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C21H28N4O3/c1-17(26)23(2)18-6-8-20(9-7-18)28-16-19(27)15-24-11-13-25(14-12-24)21-5-3-4-10-22-21/h3-10,19,27H,11-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.828 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -2.13339	SlogP: 0.2091	Reactive groups: 0

Topological Properties
Globularity: 0.0193441	Sterimol/B1: 2.42891	Sterimol/B2: 2.72604	Sterimol/B3: 4.41712
Sterimol/B4: 5.33773	Sterimol/L: 23.5666

Surface and Volume Properties
Accessible surface: 705.954	Positive charged surface: 529.864	Negative charged surface: 176.091	Volume: 390
Hydrophobic surface: 591.681	Hydrophilic surface: 114.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00768196
CHEMBRIDGE-ZINC04318434