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MMsINC code: MMs00875443

Type: Ionized
Formula: C₂₂H₂₉N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccccc1)CN1CC[NH+](CC1)CC)C

InChI:

InChI=1/C22H28N6O3/c1-4-26-10-12-27(13-11-26)15-18-23-20-19(21(30)25(3)22(31)24(20)2)28(18)14-17(29)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5277 kcal/mol

Physical Properties
Molecular Weight: 425.513 g/mol	logS: -2.8404	SlogP: 0.661	Reactive groups: 0

Topological Properties
Globularity: 0.179255	Sterimol/B1: 2.23965	Sterimol/B2: 3.78483	Sterimol/B3: 6.66097
Sterimol/B4: 10.2693	Sterimol/L: 16.0539

Surface and Volume Properties
Accessible surface: 691.308	Positive charged surface: 533.913	Negative charged surface: 157.395	Volume: 415.125
Hydrophobic surface: 552.091	Hydrophilic surface: 139.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00875442
CHEMDIV-ZINC02430071